Molecule

ID:96096

General Information
Structure
Molecular Formula
C₁₂H₆Cl₂F₂N₂OS
Molecular Mass
335.1566464
Exact Mass
333.95459562
Charge
0
InChI
InChI=1S/C12H6Cl2F2N2OS/c13-10-4-7(5-11(14)18-10)17-12(19)20-9-2-1-6(15)3-8(9)16/h1-5H,(H,17,18,19)
InChIKey
YJVLNBSRGJVLCU-UHFFFAOYSA-N
Canonic Smiles
O=C(Sc1ccc(cc1F)F)Nc1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)Sc1ccc(cc1F)F)Cl
Calculated Properties
JChem
Acid pKa
13.940442
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.6789355
LogD (pH = 7.4)
4.6789355
Log P
4.6789355
Molar Refractivity
78.7736
Polarizability
28.591242
Polar Surface Area
41.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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