Mrv1652307191923392D          

 10  9  0  0  0  0            999 V2000
    9.7697   -6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819   -5.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273   -6.1581    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0574   -5.7547    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7697   -6.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985   -6.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9108   -5.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0350   -5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482   -6.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197   -6.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
  7  6  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
M2MDB001736

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3

> <INCHI_KEY>
JHPNVNIEXXLNTR-UHFFFAOYSA-N

> <FORMULA>
C7H15NO2

> <MOLECULAR_WEIGHT>
145.1995

> <EXACT_MASS>
145.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.19807438182574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-3.968509901138413

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.457564906027561

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
62.277800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrobetaine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21336

> <GENERIC_NAME>
gamma-Butyrobetaine

$$$$