Molecule

ID:97508

General Information
Structure
Molecular Formula
C₉H₄ClF₂N
Molecular Mass
199.5845664
Exact Mass
199.00003325
Charge
0
InChI
InChI=1S/C9H4ClF2N/c10-7-1-2-13-9-6(7)3-5(11)4-8(9)12/h1-4H
InChIKey
NBYDBLFWTPXYFH-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)c(Cl)ccn2
Isomeric Smiles
n1ccc(c2c1c(cc(c2)F)F)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0203478
LogD (pH = 7.4)
3.020349
Log P
3.020349
Molar Refractivity
45.2169
Polarizability
18.19358
Polar Surface Area
12.89
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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