Molecule

ID:70473

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClFNO
Molecular Mass
189.6145632
Exact Mass
189.03566981
Charge
0
InChI
InChI=1S/C8H8FNO.ClH/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-4H,5,10H2;1H
InChIKey
GFHFMCRPNVXGFL-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccccc1F.Cl
Isomeric Smiles
C(=O)(CN)c1c(cccc1)F.Cl
Calculated Properties
JChem
Acid pKa
17.461075
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9325306
LogD (pH = 7.4)
0.54009646
Log P
0.7494654
Molar Refractivity
40.0369
Polarizability
15.262173
Polar Surface Area
43.09
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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