Molecule

ID:7166

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(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
FVLPOWWRHAOKMT-DUXPYHPUSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1F)Cl
Isomeric Smiles
c1c(cc(c(c1)/C=C/C(=O)O)F)Cl
Calculated Properties
JChem
Acid pKa
3.3912144
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7868601
LogD (pH = 7.4)
-0.52228665
Log P
2.8828328
Molar Refractivity
48.0811
Polarizability
17.840744
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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