Mrv1652307172023112D          

  8  7  0  0  0  0            999 V2000
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
M2MDB000564

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

> <INCHI_KEY>
KWIUHFFTVRNATP-UHFFFAOYSA-O

> <FORMULA>
C5H12NO2

> <MOLECULAR_WEIGHT>
118.1543

> <EXACT_MASS>
118.086803633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.522298635930067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carboxymethyl)trimethylazanium

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-4.494183842471745

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2595637800263866

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.9863

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl glycine

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB04024

> <GENERIC_NAME>
Betaine

$$$$