Molecule

ID:89914

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClO₃
Molecular Mass
302.7522
Exact Mass
302.07097202
Charge
0
InChI
InChI=1S/C17H15ClO3/c1-20-16-10-6-13(11-17(16)21-2)15(19)9-5-12-3-7-14(18)8-4-12/h3-11H,1-2H3
InChIKey
VJAYGIKWBKGYJF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C(=O)/C=C/c1ccc(cc1)Cl
Isomeric Smiles
Clc1ccc(cc1)/C=C/C(=O)c1ccc(c(c1)OC)OC
Calculated Properties
JChem
Acid pKa
16.900011
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.1790276
LogD (pH = 7.4)
4.1790276
Log P
4.1790276
Molar Refractivity
84.6082
Polarizability
32.22535
Polar Surface Area
35.53
Rotatable Bonds
5
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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