Molecule

ID:78697

General Information
Structure
Molecular Formula
C₁₆H₁₃ClO₂
Molecular Mass
272.72622
Exact Mass
272.06040734
Charge
0
InChI
InChI=1S/C16H13ClO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3
InChIKey
DGBWMHMJGJSEOH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)/C=C/c1ccccc1Cl
Isomeric Smiles
O=C(c1ccc(cc1)OC)/C=C/c1c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
16.535282
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
29.712868
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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