Mrv0541 02251208172D          

 15 14  0  0  1  0            999 V2000
   16.0519   -8.5707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7664   -8.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4808   -8.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4808   -9.3957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0519   -9.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1953   -8.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3375   -8.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3375   -7.3332    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.1625   -7.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5125   -7.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3375   -6.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3974  -10.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8110  -10.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6383  -10.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0519  -10.8286    0.0000 O   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
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
BMDB0013124

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1

> <INCHI_KEY>
YUCNWOKTRWJLGY-QMMMGPOBSA-N

> <FORMULA>
C10H17NO4

> <MOLECULAR_WEIGHT>
215.2463

> <EXACT_MASS>
215.115758037

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.912584592738924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-(prop-2-enoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-3.4567542974717442

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.130183878634363

> <JCHEM_PKA_STRONGEST_BASIC>
-6.801669212235793

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
77.2845

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(prop-2-enoyloxy)-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013124

> <GENERIC_NAME>
Propenoylcarnitine

$$$$