Molecule

ID:70362

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClF₂N
Molecular Mass
163.5524664
Exact Mass
163.00003325
Charge
0
InChI
InChI=1S/C6H4ClF2N/c7-5-3(8)1-2-4(10)6(5)9/h1-2H,10H2
InChIKey
BNTNWQPIBPBJOO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1F)Cl)F
Isomeric Smiles
Nc1c(c(c(cc1)F)Cl)F
Calculated Properties
JChem
Acid pKa
18.80525
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.033736
LogD (pH = 7.4)
2.033768
Log P
2.0337684
Molar Refractivity
35.996
Polarizability
12.952419
Polar Surface Area
26.02
Rotatable Bonds
0
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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