Mrv1533005141513012D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  RAD  1   2   2
M  END
> <DATABASE_ID>
CHEM042315

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)/q+1/p-1

> <INCHI_KEY>
KAUSGXYXRRGGFJ-UHFFFAOYSA-M

> <FORMULA>
C5H10NO2

> <MOLECULAR_WEIGHT>
116.14

> <EXACT_MASS>
116.071153566

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.100508003352722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-carboxylatoethyl)dimethylazaniumyl

> <ALOGPS_LOGP>
-3.40

> <JCHEM_LOGP>
-3.375808388805079

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.870349059821722

> <JCHEM_POLAR_SURFACE_AREA>
53.72

> <JCHEM_REFRACTIVITY>
41.6092

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-carboxylatoethyl)dimethylammonio

> <JCHEM_VEBER_RULE>
0

> <NAME>
N,N-dimethyl-β-alanine

$$$$