Molecule

ID:7649

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClFO
Molecular Mass
172.5840432
Exact Mass
172.00912071
Charge
0
InChI
InChI=1S/C8H6ClFO/c1-5-2-3-7(10)6(4-11)8(5)9/h2-4H,1H3
InChIKey
CSYKEPRGLYWJCW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(F)ccc(c1Cl)C
Isomeric Smiles
c1cc(c(c(c1F)C=O)Cl)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9459162
LogD (pH = 7.4)
2.9459162
Log P
2.9459162
Molar Refractivity
42.7044
Polarizability
15.613947
Polar Surface Area
17.07
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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