Mrv0541 02231216152D          

  9  8  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02518

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=KTHDTJVBEPMMGL-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.534688970376688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.7598647116666665

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MASS>
131.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.629254426140424

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8892290118162567

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4537837099465278

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
29.941100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02518

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetylalanine

$$$$