Mrv0541 05061311432D          

 17 17  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033493

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CN1C=NC(CC(N)C(O)=O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-13(4-12-5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
IZQGEZGZCIIKOP-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O4

> <MOLECULAR_WEIGHT>
242.2319

> <EXACT_MASS>
242.101504956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.334768774374375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[1-(2-amino-2-carboxyethyl)-1H-imidazol-4-yl]propanoic acid

> <ALOGPS_LOGP>
-4.18

> <JCHEM_LOGP>
-6.459840064720644

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.1687237522343423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3998010496200783

> <JCHEM_PKA_STRONGEST_BASIC>
9.408069503214671

> <JCHEM_POLAR_SURFACE_AREA>
144.46

> <JCHEM_REFRACTIVITY>
56.1697

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[1-(2-amino-2-carboxyethyl)imidazol-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(S,S)-Nt-Histidinylalanine

> <CAS>
65428-77-5

$$$$