Molecule

ID:99083

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃FO₃
Molecular Mass
272.2710232
Exact Mass
272.0848725
Charge
0
InChI
InChI=1S/C16H13FO3/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,19H,1H3
InChIKey
JOAXGODDHKAEDJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)c1cc(F)ccc1O
Isomeric Smiles
O=C(c1cc(ccc1O)F)/C=C/c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
7.9224443
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.2201633
LogD (pH = 7.4)
4.1086755
Log P
4.221791
Molar Refractivity
75.5375
Polarizability
28.112902
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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