Mrv1652305271900072D          

  7  6  0  0  0  0            999 V2000
 9998.9586 9998.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2439 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5292 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2439 9999.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6740 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3874 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9586 9997.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000650

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
QWCKQJZIFLGMSD-GSVOUGTGSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.38387358105714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-aminobutanoic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.3181498124844198

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.615755119614637

> <JCHEM_PKA_STRONGEST_BASIC>
9.53467345401491

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
25.021300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-2-aminobutyric acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000650

> <GENERIC_NAME>
D-Alpha-aminobutyric acid

> <SYNONYMS>
(2R)-2-aminobutanoate; (2R)-2-aminobutanoic acid; (R)-2-amino-Butanoate; (R)-2-amino-Butanoic acid; (R)-2-Aminobutanoate; (R)-2-Aminobutanoic acid; D-(-)-2-aminobutyric acid; D-2-Aminobutanoate; D-2-Aminobutanoic acid; D-2-Aminobuttersaeure; D-2-Aminobutyrate; D-2-Aminobutyric acid; D-a-aminobutyric acid; D-alpha-aminobutyric acid; delta-(-)-2-aminobutyric acid; delta-2-Aminobutanoate; delta-2-Aminobutanoic acid; delta-2-Aminobuttersaeure; delta-2-Aminobutyrate; delta-2-Aminobutyric acid; delta-alpha-aminobutyric acid

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