Molecule

ID:100830

General Information
Structure
Molecular Formula
C₈H₅ClFN
Molecular Mass
169.5834032
Exact Mass
169.00945507
Charge
0
InChI
InChI=1S/C8H5ClFN/c9-6-4-8-5(1-2-11-8)3-7(6)10/h1-4,11H
InChIKey
ANGRSSWNBDJESO-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2[nH]ccc2cc1F
Isomeric Smiles
[nH]1c2c(cc(c(c2)Cl)F)cc1
Calculated Properties
JChem
Acid pKa
16.283642
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.8187544
LogD (pH = 7.4)
2.8187544
Log P
2.8187544
Molar Refractivity
42.1657
Polarizability
17.07673
Polar Surface Area
15.79
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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