Molecule

ID:9563

General Information
Structure
Molecular Formula
C₁₄H₉ClFN
Molecular Mass
245.6793632
Exact Mass
245.04075519
Charge
0
InChI
InChI=1S/C14H9ClFN/c15-11-7-10(5-6-12(11)16)14-8-9-3-1-2-4-13(9)17-14/h1-8,17H
InChIKey
QNYJRNHACDLRSI-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1Cl)c1cc2c([nH]1)cccc2
Isomeric Smiles
c1ccc2c(c1)[nH]c(c2)c1ccc(c(c1)Cl)F
Calculated Properties
JChem
Acid pKa
15.092527
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.385981
LogD (pH = 7.4)
4.385981
Log P
4.385981
Molar Refractivity
67.1794
Polarizability
28.038023
Polar Surface Area
15.79
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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