Mrv1652304062014142D          

 12 11  0  0  0  0            999 V2000
10052.578610052.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10053.296010053.1620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10054.010710052.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10054.725410053.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10055.440410052.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10054.725410053.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10051.864810053.1620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10051.149010052.7499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10050.435310053.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.149010051.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10051.864810053.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10052.578610051.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  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
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064075

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4/c1-3(9)5(7)6(12)8-2-4(10)11/h3,5,9H,2,7H2,1H3,(H,8,12)(H,10,11)/t3-,5+/m1/s1

> <INCHI_KEY>
BIYXEUAFGLTAEM-WUJLRWPWSA-N

> <FORMULA>
C6H12N2O4

> <MOLECULAR_WEIGHT>
176.172

> <EXACT_MASS>
176.079706874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.63457303187062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.579665301137545

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.98187220345309

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.559109761265181

> <JCHEM_PKA_STRONGEST_BASIC>
7.922485158250577

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
39.2633

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R)-2-amino-3-hydroxybutanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064075

> <GENERIC_NAME>
Threonylglycine

$$$$