Mrv1652306031608232D          

 19 20  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
   -0.7145    2.0625    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
   -2.1434    1.2375    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
    1.4289    2.4750    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
    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
   -0.7145    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044580

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C(C)=O)=C(\O)C1=CC=C2C=C(OC)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-9,17H,1-2H3/b15-7-

> <INCHI_KEY>
DXHMLWZECUPYHH-CHHVJCJISA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.274

> <EXACT_MASS>
242.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.531661169719587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-4-hydroxy-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.543970374666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.549971062062011

> <JCHEM_PKA_STRONGEST_BASIC>
-4.759421658782649

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.4167

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4-hydroxy-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(Z)-4-hydroxy-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one

> <CAS>
218768-11-7

$$$$