Mrv0541 02241214592D          

 11 10  0  0  0  0            999 V2000
    1.7440   -1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.3465    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5204   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.3176    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7701   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
FDB000571

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3

> <INCHI_KEY>
PHIQHXFUZVPYII-UHFFFAOYSA-N

> <FORMULA>
C7H15NO3

> <MOLECULAR_WEIGHT>
161.1989

> <EXACT_MASS>
161.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.755617402653193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-4.887506048138412

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524970024955305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196175564563187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.569523257122939

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
63.485299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carnitine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000571

> <GENERIC_NAME>
Carnitine

$$$$