Mrv0541 02231216392D          

 17 18  0  0  0  0            999 V2000
   -1.5356    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018454

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)

> <INCHI_KEY>
XQGZSYKGWHUSDH-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.2353

> <EXACT_MASS>
232.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.34904375488626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.5099475058902694

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3585805898669525

> <JCHEM_PKA_STRONGEST_BASIC>
6.773700236370969

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
61.7179

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dazoxiben

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dazoxiben

> <CAS>
78218-09-4

$$$$