Mrv1652306222023242D          

  8  7  0  0  0  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
YMDB01516

> <DATABASE_NAME>
YMDB

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

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

> <INCHI_KEY>
KWIUHFFTVRNATP-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.114991959092798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylazaniumyl)acetate

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.494183842471745

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2595637800263866

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
52.8234

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(trimethylammonio)acetate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01516

> <GENERIC_NAME>
Betaine

> <SYNONYMS>
(Trimethylammonio)acetate; (trimethylammoniumyl)acetate; 1-carboxy-N,N,N-trimethyl-Methanaminium; 1-carboxy-N,N,N-trimethyl-Methanaminium hydroxide; 1-Carboxy-N,N,N-trimethylmethanaminium inner salt; 2-(Trimethylammonio)ethanoic acid, hydroxide, inner salt; 2-N,N,N-trimethylammonio acetate; a-Earleine; Abromine; acidol; alpha-Earleine; Aminocoat; Bet; Betaine; Betaine hydrochloride; Cystadane; Glycine betaine; Glycine, trimethyl&beta; Glycine, trimethylbetaine; Glycocoll &beta; Glycocoll betaine; Glycylbetaine; Greenstim; ine; Lycine; Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide; Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt; N,N,N-trimethylammonioacetate; N,N,N-Trimethylglycine; Oxyneurine; Rubrine C; trimethylaminoacetate; Trimethylaminoacetic acid; Trimethylammonioacetate; trimethylbetaine Glycine; Trimethylglycine; Trimethylglycocoll

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