Mrv0541 02241220132D          

 19 21  0  0  0  0            999 V2000
   -2.0623    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023366

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)C=CC1=C2C(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O3/c1-18-12-7-5-10-3-4-11-6-8-14(19-2)16(17)15(11)13(10)9-12/h3-9,17H,1-2H3

> <INCHI_KEY>
GKDSKCYMUUXQLA-UHFFFAOYSA-N

> <FORMULA>
C16H14O3

> <MOLECULAR_WEIGHT>
254.2806

> <EXACT_MASS>
254.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.35752733259887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dimethoxyphenanthren-4-ol

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.333291476333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4277241625233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5597038905552285

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
73.8657

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethoxyphenanthren-4-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,6-Dimethoxy-4-phenanthrenol

> <CAS>
481-81-2

$$$$