Molecule
ID:98119
General Information
Molecular Formula
C₉H₄ClF₂N
Molecular Mass
199.5845664
Exact Mass
199.00003325
Charge
0
InChI
InChI=1S/C9H4ClF2N/c10-5-3-4-13-9-7(12)2-1-6(11)8(5)9/h1-4H
InChIKey
DZFRUXKPHJQFHH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c2c1c(Cl)ccn2)F
Isomeric Smiles
n1ccc(c2c(ccc(c12)F)F)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0203443
LogD (pH = 7.4)
3.020349
Log P
3.020349
Molar Refractivity
45.2169
Polarizability
18.206034
Polar Surface Area
12.89
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
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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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