Molecule

ID:33117

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClFN₂
Molecular Mass
184.5980432
Exact Mass
184.0203541
Charge
0
InChI
InChI=1S/C8H6ClFN2/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2,(H,11,12)
InChIKey
UNFCWWHNSUKYSH-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c([nH]1)ccc(c2)F
Isomeric Smiles
n1c([nH]c2c1cc(cc2)F)CCl
Calculated Properties
JChem
Acid pKa
11.544804
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9359816
LogD (pH = 7.4)
2.0607162
Log P
2.0626144
Molar Refractivity
44.3788
Polarizability
17.974297
Polar Surface Area
28.68
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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