Mrv1572004221607032D          

 19 20  0  0  0  0            999 V2000
    3.3103    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5486    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056    2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884    3.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826    3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    4.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363    3.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    2.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020803

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3

> <INCHI_KEY>
LKGPZAQFNYKISK-UHFFFAOYSA-N

> <FORMULA>
C15H18N2O2

> <MOLECULAR_WEIGHT>
258.321

> <EXACT_MASS>
258.136827828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.294842549456707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.0223084379999996

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.544129243567272

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
74.1163

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl 3-(1-phenylethyl)imidazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propoxate

> <CAS>
7036-58-0

$$$$