L-Histidine, N-(4-amino-1-oxobutyl)- .mol
  Mrv0541 02231218432D          

 17 17  0  0  0  0            999 V2000
    0.7761    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4906   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    0.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000182

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1

> <INCHI_KEY>
CCLQKVKJOGVQLU-QMMMGPOBSA-N

> <FORMULA>
C10H16N4O3

> <MOLECULAR_WEIGHT>
240.259

> <EXACT_MASS>
240.122240398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.5074365126815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-3.869733480904889

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.022486755740424

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4452823952218656

> <JCHEM_PKA_STRONGEST_BASIC>
9.990651254507107

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000001

> <JCHEM_REFRACTIVITY>
59.75120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
