Mrv1652302241718312D          

  8  6  0  0  0  0            999 V2000
    0.5103    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    0.0000    0.0000 Cl  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  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002209

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NCCCC(O)=O

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

> <INCHI_KEY>
QPGLUEKHBNOAHG-UHFFFAOYSA-N

> <FORMULA>
C4H10ClNO2

> <MOLECULAR_WEIGHT>
139.58

> <EXACT_MASS>
139.0400063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
10.620076232184184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobutanoic acid hydrochloride

> <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>
63.31999999999999

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002209

> <NAME>
Gamma-Aminobutyric Acid Hydrochloride

> <DRUG_DRUGBANK_ID>
DB02530

> <DRUG_NAME>
gamma-Aminobutyric acid

> <CAS_NUMBER>
5959-35-3

> <UNII>
0S3LEB8Q58

$$$$