Mrv1652304062013422D          

 15 15  0  0  0  0            999 V2000
    4.4009   -2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -3.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -3.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -3.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063888

> <DATABASE_NAME>
bmdb

> <SMILES>
NCC(=O)NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
YIWFXZNIBQBFHR-UHFFFAOYSA-N

> <FORMULA>
C8H12N4O3

> <MOLECULAR_WEIGHT>
212.2059

> <EXACT_MASS>
212.09094027

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.179845321341666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.583274529659305

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.722578611890597

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2748580673921666

> <JCHEM_PKA_STRONGEST_BASIC>
8.156881542827618

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
50.862500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminoacetamido)-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063888

> <GENERIC_NAME>
Glycyl-Histidine

$$$$