Molecule

ID:100498

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClFNO
Molecular Mass
197.5935032
Exact Mass
197.00436969
Charge
0
InChI
InChI=1S/C9H5ClFNO/c10-8-2-1-6(11)5-7(8)9(13)3-4-12/h1-2,5H,3H2
InChIKey
JOERVLKBXVTRHK-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(C(=O)CC#N)c(cc1)Cl
Isomeric Smiles
N#CCC(=O)c1c(ccc(c1)F)Cl
Calculated Properties
JChem
Acid pKa
8.008933
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2264752
LogD (pH = 7.4)
2.1323757
Log P
2.2278173
Molar Refractivity
46.8054
Polarizability
17.408384
Polar Surface Area
40.86
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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