Mrv0541 02251208172D          

 16 15  0  0  1  0            999 V2000
   12.1248   -8.8199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8392   -8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537   -8.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537   -9.6448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1248   -9.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682   -8.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103   -8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103   -7.5824    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2353   -7.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5853   -7.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103   -6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702  -11.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839  -10.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -10.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1248  -11.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060  -11.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  6  0  0  0
  3  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  2  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
BMDB0013126

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m0/s1

> <INCHI_KEY>
HQDBMDGXEZLSNK-CYNONHLPSA-N

> <FORMULA>
C11H19NO4

> <MOLECULAR_WEIGHT>
229.2729

> <EXACT_MASS>
229.131408101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.067669152024287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2E)-but-2-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-3.0701193028050784

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.217838266054887

> <JCHEM_PKA_STRONGEST_BASIC>
-6.811759862852827

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
82.95799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2E)-but-2-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013126

> <GENERIC_NAME>
Butenylcarnitine

$$$$