Mrv1572004221606562D          

 12 13  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020698

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=CC2=C1CCCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,11H,2,4,6H2

> <INCHI_KEY>
YPPZCRZRQHFRBH-UHFFFAOYSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.188

> <EXACT_MASS>
162.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.005660016107534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.9775593466666663

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.85613293308117

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.753777146364177

> <JCHEM_PKA_STRONGEST_BASIC>
-6.038244781517975

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.3076

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3,4-dihydro-2H-naphthalen-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Hydroxy-1-tetralone

> <CAS>
28315-93-7

$$$$