Molecule

ID:7061

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₂NO
Molecular Mass
191.5625664
Exact Mass
190.99494787
Charge
0
InChI
InChI=1S/C7H4ClF2NO/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2H,(H2,11,12)
InChIKey
TUTOELHQVJTZTO-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(F)ccc(c1F)Cl
Isomeric Smiles
c1cc(c(c(c1F)C(=O)N)F)Cl
Calculated Properties
JChem
Acid pKa
10.959737
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.713336
LogD (pH = 7.4)
1.7134415
Log P
1.7133347
Molar Refractivity
40.374
Polarizability
14.727966
Polar Surface Area
43.09
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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