Mrv1652304062013192D          

 16 16  0  0  0  0            999 V2000
 2501.2716 2501.2194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2716 2500.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9922 2499.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7067 2500.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9922 2499.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.2778 2498.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7067 2498.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5571 2501.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9860 2501.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7005 2501.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9860 2502.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1707 2501.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5031 2501.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7581 2500.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5833 2500.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8382 2501.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063754

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](N)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1

> <INCHI_KEY>
XZWXFWBHYRFLEF-FSPLSTOPSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.236

> <EXACT_MASS>
226.106590327

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.75683002378748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-3.8904554251929073

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.81260742332292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3603239928007707

> <JCHEM_PKA_STRONGEST_BASIC>
8.394797122252138

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
54.7907

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063754

> <GENERIC_NAME>
Alanylhistidine

$$$$