Mrv1652304032018422D          

 14 13  0  0  0  0            999 V2000
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  4  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062221

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(N)C(O)=NC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)

> <INCHI_KEY>
XAEWTDMGFGHWFK-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O5

> <MOLECULAR_WEIGHT>
204.1806

> <EXACT_MASS>
204.074621504

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.576567815989232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

> <ALOGPS_LOGP>
-3.41

> <JCHEM_LOGP>
-3.486759708849967

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.920955798331712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0826561188588744

> <JCHEM_PKA_STRONGEST_BASIC>
9.569687151939739

> <JCHEM_POLAR_SURFACE_AREA>
133.20999999999998

> <JCHEM_REFRACTIVITY>
44.351800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062221

> <GENERIC_NAME>
Alanyl-Aspartic acid

$$$$