
  Mrv0541 02231219512D          

  8  7  0  0  1  0            999 V2000
   28.6880  -12.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8301  -12.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5446  -10.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2591  -13.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9736  -11.7712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2591  -12.1837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9736  -10.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5446  -11.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001426

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1

> <INCHI_KEY>
AYFVYJQAPQTCCC-HRFVKAFMSA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.1192

> <EXACT_MASS>
119.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.080603006348818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-3.4709635238772347

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.953369305664726

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207432028688764

> <JCHEM_PKA_STRONGEST_BASIC>
9.002504827404067

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
26.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-allothreonine

> <JCHEM_VEBER_RULE>
0

$$$$
