Mrv0541 05061307032D          

 19 20  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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    2.4750    0.0000 C   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027553

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(\C=C/C\C=C/C2=CC(O)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O2/c18-16-11-9-14(10-12-16)5-2-1-3-6-15-7-4-8-17(19)13-15/h2-13,18-19H,1H2/b5-2-,6-3-

> <INCHI_KEY>
AZKBYAXRLNBEPV-SXUARNTMSA-N

> <FORMULA>
C17H16O2

> <MOLECULAR_WEIGHT>
252.3077

> <EXACT_MASS>
252.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.486532244333667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1Z,4Z)-5-(3-hydroxyphenyl)penta-1,4-dien-1-yl]phenol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.677740546333332

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.787688415162426

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.179429493918274

> <JCHEM_PKA_STRONGEST_BASIC>
-5.94753882301156

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
80.39420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1Z,4Z)-5-(3-hydroxyphenyl)penta-1,4-dien-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene

$$$$