Mrv1652303102018242D          

 21 22  0  0  0  0            999 V2000
   21.1646   -4.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6344   -7.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2934   -5.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1501   -8.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7222   -7.1707    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   19.0079   -6.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1741   -5.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9217   -6.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0079   -5.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8645   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4368   -6.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2934   -7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4368   -5.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9217   -5.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1741   -7.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7222   -5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5790   -8.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8645   -7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2934   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5790   -6.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3163   -8.2635    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  2   5   1  21  -1
M  END
> <DATABASE_ID>
BMDB0003263

> <DATABASE_NAME>
bmdb

> <SMILES>
[Cl-].OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H

> <INCHI_KEY>
YPVZJXMTXCOTJN-UHFFFAOYSA-N

> <FORMULA>
C15H11ClO5

> <MOLECULAR_WEIGHT>
306.698

> <EXACT_MASS>
306.029501169

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.170505777100004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium chloride

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.3346999999999998

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.836039264332032

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.031686246556322

> <JCHEM_PKA_STRONGEST_BASIC>
-5.580184858475961

> <JCHEM_POLAR_SURFACE_AREA>
94.06

> <JCHEM_REFRACTIVITY>
82.13220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium chloride

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003263

> <GENERIC_NAME>
Pelargonidin

> <SYNONYMS>
3,4',5,7-tetrahydroxy-Flavylium; 3,4',5,7-Tetrahydroxyflavylium; 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-Benzopyrylium; Pelargonidol

$$$$