Molecule
ID:98118
General Information
Molecular Formula
C₉H₄ClF₂N
Molecular Mass
199.5845664
Exact Mass
199.00003325
Charge
0
InChI
InChI=1S/C9H4ClF2N/c10-6-1-2-13-8-4-5(11)3-7(12)9(6)8/h1-4H
InChIKey
ZJTFMBZVSQOTPA-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)nccc2Cl
Isomeric Smiles
n1ccc(c2c(cc(cc12)F)F)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0196557
LogD (pH = 7.4)
3.0203402
Log P
3.020349
Molar Refractivity
45.2169
Polarizability
18.20049
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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