Molecule

ID:96705

General Information
Structure
Molecular Formula
C₁₆H₁₁Cl₂FN₄OS
Molecular Mass
397.2541432
Exact Mass
396.00146557
Charge
0
InChI
InChI=1S/C16H11Cl2FN4OS/c1-23-15(10-6-13(17)20-14(18)7-10)21-22-16(23)25-8-12(24)9-3-2-4-11(19)5-9/h2-7H,8H2,1H3
InChIKey
VSBVWZPUDQNSGP-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)C(=O)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1(c(nnc1SCC(=O)c1cccc(c1)F)c1cc(nc(c1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
14.369195
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.9495604
LogD (pH = 7.4)
3.9495988
Log P
3.9495993
Molar Refractivity
111.3005
Polarizability
37.429733
Polar Surface Area
60.67
Rotatable Bonds
5
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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