Molecule

ID:20100

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₂NO
Molecular Mass
255.6478264
Exact Mass
255.026248
Charge
0
InChI
InChI=1S/C12H8ClF2NO/c13-9-6-8(16)2-4-11(9)17-12-3-1-7(14)5-10(12)15/h1-6H,16H2
InChIKey
COEWNUMJGZJDEM-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)Oc1ccc(cc1Cl)N
Isomeric Smiles
O(c1c(cc(N)cc1)Cl)c1c(cc(cc1)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.531455
LogD (pH = 7.4)
3.5340228
Log P
3.5340557
Molar Refractivity
62.2368
Polarizability
23.117008
Polar Surface Area
35.25
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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