Mrv1572004191601462D          

 17 18  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  2  0  0  0  0
 13  4  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006093

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=CC=C1C(=O)CCC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO2/c16-13-4-2-1-3-12(13)14(17)6-5-11-7-9-15-10-8-11/h1-4,7-10,16H,5-6H2

> <INCHI_KEY>
NWIXWMAPTKKLID-UHFFFAOYSA-N

> <FORMULA>
C14H13NO2

> <MOLECULAR_WEIGHT>
227.263

> <EXACT_MASS>
227.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.27326231892195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxyphenyl)-3-(pyridin-4-yl)propan-1-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.9385640706666663

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.92513264636855

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.13301558520421

> <JCHEM_PKA_STRONGEST_BASIC>
5.051511535625775

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
65.60770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxyphenyl)-3-(pyridin-4-yl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(2-HYDROXYPHENYL)-3-(PYRIDIN-4-YL)PROPAN-1-ONE

> <CAS>
1186004-10-3

$$$$