Mrv1652309272007392D          

  7  6  0  0  1  0            999 V2000
   -1.0266   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00335

> <DATABASE_NAME>
YMDB

> <SMILES>
NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

> <INCHI_KEY>
BTCSSZJGUNDROE-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.620172993817706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobutanoic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-2.8856771979836466

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.527850005009431

> <JCHEM_PKA_STRONGEST_BASIC>
10.21520969871372

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
25.4578

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma(amino)-butyric acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00335

> <GENERIC_NAME>
gamma-Aminobutyric acid

> <SYNONYMS>
.gamma.-Aminobutyric acid; 3-Carboxypropylamine; 4-(Glutamylamino)butanoate; 4-Amino-butyrat; 4-Amino-n-butyric acid; 4-Aminobutanoate; 4-Aminobutanoic acid; 4-aminobutanoic acid ion (1-); 4-Aminobutylate; 4-Aminobutyrate; 4-Aminobutyric acid; Aminalon; Aminobutyric acid,-4-, alpha; Butanoic acid, 4-amino-; Butyric acid, 4-amino-; GABA; Gaballon; Gamarex; Gamastan; Gamma aminobutyrate; Gamma aminobutyric acid; gamma-aminobutanoate; Gamma-aminobutyrate; gamma-aminobutyrate anion; Gamma-aminobutyric acid; gamma-Glutamyl-GABA; gamma-Glutamyl-gamma-aminobutyrate; gamma.-Amino-butyric acid; Gammagee; Gammalon; Gammalone; Gammar; Gammasol; Mielogen; Mielomade; omega-Aminobutyrate; omega-Aminobutyric acid; Piperidate; Piperidic acid; Piperidinate; Piperidinic acid; Reanal; w-Aminobutyrate; w-Aminobutyric acid

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