Molecule
ID:94212
General Information
Molecular Formula
C₆H₄Cl₂FN
Molecular Mass
180.0070632
Exact Mass
178.97048271
Charge
0
InChI
InChI=1S/C6H4Cl2FN/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
InChIKey
ZPTBUEKFZSYXBD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1F)Cl)Cl
Isomeric Smiles
Clc1c(c(ccc1Cl)N)F
Calculated Properties
JChem
Acid pKa
18.263746
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.495091
LogD (pH = 7.4)
2.495111
Log P
2.4951112
Molar Refractivity
40.5844
Polarizability
15.079173
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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