Mrv0541 02231218572D          

 10  9  0  0  0  0            999 V2000
   21.8519  -18.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1373  -19.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2794  -18.9930    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.9940  -18.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7084  -18.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5649  -19.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8669  -18.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6919  -19.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4229  -18.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1373  -18.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
FDB022456

> <DATABASE_NAME>
foodb

> <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/p+1

> <INCHI_KEY>
JHPNVNIEXXLNTR-UHFFFAOYSA-O

> <FORMULA>
C7H16NO2

> <MOLECULAR_WEIGHT>
146.2074

> <EXACT_MASS>
146.118103761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.633417442010145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-carboxypropyl)trimethylazanium

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-3.968509901138413

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.457564906027561

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.4407

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-trimethylaminobutyrate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022456

> <GENERIC_NAME>
4-Trimethylammoniobutanoic acid

$$$$