Molecule

ID:84408

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂N₆OS
Molecular Mass
319.17042
Exact Mass
317.98573527
Charge
0
InChI
InChI=1S/C9H8Cl2N6OS/c1-19-9-15-7(16-17-9)14-8(18)12-4-2-5(10)13-6(11)3-4/h2-3H,1H3,(H3,12,13,14,15,16,17,18)
InChIKey
UVPCMDDFWSRJTJ-UHFFFAOYSA-N
Canonic Smiles
CSc1nnc([nH]1)NC(=O)Nc1cc(Cl)nc(c1)Cl
Isomeric Smiles
[nH]1c(nnc1SC)NC(=O)Nc1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
6.7534614
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.4465437
LogD (pH = 7.4)
1.9197232
Log P
2.467222
Molar Refractivity
80.5046
Polarizability
28.132658
Polar Surface Area
95.59
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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