Mrv0541 02241212082D          

 18 20  0  0  0  0            999 V2000
   -3.4473    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023022

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(COCC2)C(=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c16-13-8-11-6-7-18-9-12(11)14(15(13)17)10-4-2-1-3-5-10/h1-5,8,16-17H,6-7,9H2

> <INCHI_KEY>
VRLJYLQPMSKUMO-UHFFFAOYSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.2699

> <EXACT_MASS>
242.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.757234042471897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-phenyl-3,4-dihydro-1H-2-benzopyran-6,7-diol

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.9290057773333333

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.543275638022497

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.21463494260182

> <JCHEM_PKA_STRONGEST_BASIC>
-4.156740555399258

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
70.03270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-phenyl-3,4-dihydro-1H-2-benzopyran-6,7-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Phenyl-6,7-dihydroxy-isochroman

$$$$