Mrv0541 02231219522D          

 13 13  0  0  0  0            999 V2000
   27.5218  -11.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2364   -8.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508  -12.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3797   -9.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508   -9.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8073  -11.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6653   -8.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2364  -11.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508  -11.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508  -10.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2364  -10.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6653  -11.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6653  -10.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004061

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3

> <INCHI_KEY>
VISAJVAPYPFKCL-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.671285440421318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.27598280499999994

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.947572767111232

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.903212004669111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.756563475609691

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
46.22250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004061

> <GENERIC_NAME>
3-Methoxy-4-hydroxyphenylglycolaldehyde

> <SYNONYMS>
4-hydroxy-3-methoxy Mandelaldehyde; 4-Hydroxy-3-methoxymandelaldehyde; 4-Hydroxy-3-methoxyphenylglycolaldehyde; a,4-dihydroxy-3-methoxy-Benzeneacetaldehyde

$$$$