Mrv1572004221605422D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019415

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1=CC2=C(CCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3

> <INCHI_KEY>
VEPUKHYQNXSSKV-UHFFFAOYSA-N

> <FORMULA>
C12H14O

> <MOLECULAR_WEIGHT>
174.243

> <EXACT_MASS>
174.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.43958685204448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.9831475406666668

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.24039609428063

> <JCHEM_PKA_STRONGEST_BASIC>
-7.38163460926485

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.943000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
6-Acetyl-1,2,3,4-tetrahydronaphthalene

> <CAS>
774-55-0

> <SYNONYMS>
1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

$$$$