Molecule

ID:85578

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClO₂
Molecular Mass
272.72622
Exact Mass
272.06040734
Charge
0
InChI
InChI=1S/C16H13ClO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3
InChIKey
KGKFNDADSPFRCJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)Cl
Isomeric Smiles
O=C(c1ccc(cc1)Cl)/C=C/c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
17.03717
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3366985
LogD (pH = 7.4)
4.3366985
Log P
4.3366985
Molar Refractivity
78.145
Polarizability
29.711123
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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