Mrv0541 02241210582D          

 19 20  0  0  0  0            999 V2000
    0.0008    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026657

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C/C2=CC(O)=CC(O)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2-

> <INCHI_KEY>
ANNNBEZJTNCXHY-IHWYPQMZSA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.2693

> <EXACT_MASS>
258.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.924818684121846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.244719620666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.937529844511987

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.094213648115637

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893862070232119

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
73.91870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isorhapontigenin

> <CAS>
32507-66-7

$$$$