160
  Mrv0541 02231214292D          

  6  5  0  0  1  0            999 V2000
    4.2361   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8072   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00160

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Alanine

> <SYNONYMS>
(2S)-2-Aminopropanoic acid; (S)-(+)-Alanine; (S)-2-Aminopropanoic acid; (S)-Alanine; 2-Aminopropanoic acid; 2-Aminopropionic acid; a-Alanine; a-Aminopropionic acid; ALA; Alanine; L-(+)-Alanine; L-2-Aminopropanoic acid; L-2-Aminopropionic acid; L-a-Alanine; L-a-Aminopropionic acid

> <CHEMICAL_FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <IUPAC_NAME>
(2S)-2-aminopropanoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <ALOGPS_LOGP>
-3

> <JCHEM_LOGP>
-2.8

> <ALOGPS_LOGS>
0.7

> <JCHEM_POLARIZABILITY>
8.52

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.5

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

$$$$