
  Mrv0541 02231219242D          

  7  6  0  0  1  0            999 V2000
   24.2495  -14.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5352  -13.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3919  -14.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -14.6450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1063  -14.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -15.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5352  -14.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000445

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
QCHPKSFMDHPSNR-VKHMYHEASA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.421304909274319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-amino-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-2.6306785728873137

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17495406481514

> <JCHEM_PKA_STRONGEST_BASIC>
10.324199994995906

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
25.2773

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-α-methyl-β-alanine

> <JCHEM_VEBER_RULE>
0

$$$$
