Molecule

ID:100013

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClFO₂
Molecular Mass
200.5941432
Exact Mass
200.00403533
Charge
0
InChI
InChI=1S/C9H6ClFO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)
InChIKey
MNELKRQRBRYHBV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)F)Cl
Isomeric Smiles
Clc1ccc(cc1F)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.364452
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7613064
LogD (pH = 7.4)
-0.5287968
Log P
2.8828328
Molar Refractivity
48.0811
Polarizability
17.861952
Polar Surface Area
37.3
Rotatable Bonds
2
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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