Mrv1572004251600492D          

 14 13  0  0  1  0            999 V2000
    2.5970    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -0.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1681    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -0.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -1.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    0.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    1.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -0.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  1  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
  6 14  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM005183

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@](N)(CC1=CN=CN1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O2.ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;/h3-4,6H,2,8H2,1H3,(H,9,10);1H/t6-;/m1./s1

> <INCHI_KEY>
VEEIFXWJNCAVEQ-FYZOBXCZSA-N

> <FORMULA>
C7H12ClN3O2

> <MOLECULAR_WEIGHT>
205.64

> <EXACT_MASS>
205.0618043

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.965640598508184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate hydrochloride

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.203661256333333

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.92054236010566

> <JCHEM_PKA_STRONGEST_BASIC>
7.162426012640764

> <JCHEM_POLAR_SURFACE_AREA>
81.0

> <JCHEM_REFRACTIVITY>
42.8281

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-amino-3-(3H-imidazol-4-yl)propanoate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
CLOVE BUD, OIL (EUGENIA SPP.)

> <CAS>
8000-34-8

> <SYNONYMS>
Clove oil

$$$$