Mrv1652304062014102D          

 15 14  0  0  0  0            999 V2000
 2501.2710 2500.2931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2710 2501.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9837 2501.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6987 2501.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9837 2502.3576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.2710 2502.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5562 2502.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6987 2502.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5542 2499.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8394 2500.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1244 2499.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8394 2501.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9857 2499.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7008 2500.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9857 2499.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064051

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1

> <INCHI_KEY>
VBKBDLMWICBSCY-IMJSIDKUSA-N

> <FORMULA>
C7H12N2O6

> <MOLECULAR_WEIGHT>
220.181

> <EXACT_MASS>
220.069536114

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.358089891255037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]butanedioic acid

> <ALOGPS_LOGP>
-3.60

> <JCHEM_LOGP>
-5.145473643832567

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.043218833945778

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1527168789205584

> <JCHEM_PKA_STRONGEST_BASIC>
7.850007418375788

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
45.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064051

> <GENERIC_NAME>
Serylaspartic acid

$$$$