Molecule
ID:56081
General Information
Molecular Formula
C₁₃H₁₀O₂
Molecular Mass
198.2173
Exact Mass
198.06807956
Charge
0
InChI
InChI=1S/C13H10O2/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H/b9-8+
InChIKey
BVAGSGSYUAOFPJ-CMDGGOBGSA-N
Canonic Smiles
O=C(c1ccccc1)/C=C/c1ccco1
Isomeric Smiles
c1c(/C=C/C(=O)c2ccccc2)occ1
Calculated Properties
JChem
Acid pKa
15.014703
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.950572
LogD (pH = 7.4)
2.950572
Log P
2.950572
Molar Refractivity
59.2679
Polarizability
22.200443
Polar Surface Area
30.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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