Mrv0541 05061306032D          

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    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
    3.8545   -2.0127    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868    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
    4.3848   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  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  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026592

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-6-4-8-7(2)10(13)12(3,15)11(14)9(8)5-16-6/h4-5,11,14-15H,1-3H3

> <INCHI_KEY>
JVUYBLROBHJEJN-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.563861609990028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.15979292399999911

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.932773280954034

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.175247615667411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627604117874543

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
60.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydrodeoxy-8-epiaustdiol

> <CAS>
58957-07-6

$$$$