Molecule

ID:90373

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉ClO₃
Molecular Mass
284.69386
Exact Mass
284.02402183
Charge
0
InChI
InChI=1S/C16H9ClO3/c17-10-5-6-14(18)9(7-10)8-13-15(19)11-3-1-2-4-12(11)16(13)20/h1-8,18H
InChIKey
KYYQWLXVJPSHSN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)/C=C/1\C(=O)c2c(C1=O)cccc2)O
Isomeric Smiles
O=C1c2c(cccc2)C(=O)/C/1=C\c1c(ccc(c1)Cl)O
Calculated Properties
JChem
Acid pKa
7.785599
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.556811
LogD (pH = 7.4)
3.410494
Log P
3.559041
Molar Refractivity
77.4961
Polarizability
28.963678
Polar Surface Area
54.37
Rotatable Bonds
1
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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