Mrv1909 02142022132D          

  7  6  0  0  0  0            999 V2000
    0.4125    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02952

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)

> <INCHI_KEY>
FUOOLUPWFVMBKG-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001865020219759872

> <JCHEM_AVERAGE_POLARIZABILITY>
10.328292451659166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.4082153213259456

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.577008004271203

> <JCHEM_PKA_STRONGEST_BASIC>
9.71978792993218

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
25.210600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02952

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-aminoisobutyric acid

> <SYNONYMS>
2-Amino-2-methylpropanoic acid; 2-aminoisobutyric acid; alpha-Aminoisobutyric acid; alpha-Methylalanine; α-aminoisobutanoic acid; α-aminoisobutyric acid; α-methylalanine; α,α-dimethylglycine

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