583
Mrv1652303182019232D
11 10 0 0 1 0 999 V2000
3.7935 -0.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 0.5957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.2224 -0.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.1832 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.0791 0.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6500 -0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 1 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
M CHG 2 2 -1 4 1
M END
> <DATABASE_ID>
M2MDB005774
> <DATABASE_NAME>
M2MDB
> <SMILES>
C[N+](C)(C)C[C@H](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/t6-/m1/s1
> <INCHI_KEY>
PHIQHXFUZVPYII-ZCFIWIBFSA-N
> <FORMULA>
C7H15NO3
> <MOLECULAR_WEIGHT>
161.1989
> <EXACT_MASS>
161.105193351
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
16.92647114441721
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-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>
63.48530000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-carnitine
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23900
> <GENERIC_NAME>
L-Carnitine
$$$$