Molecule

ID:86695

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃S₂
Molecular Mass
281.78432
Exact Mass
280.98481695
Charge
0
InChI
InChI=1S/C11H8ClN3S2/c12-8-5-7(11(13)16)6-10(15-8)17-9-3-1-2-4-14-9/h1-6H,(H2,13,16)
InChIKey
XYFNFPFTWKBIBB-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Sc2ccccn2)cc(c1)C(=S)N
Isomeric Smiles
n1c(cc(cc1Sc1ncccc1)C(=S)N)Cl
Calculated Properties
JChem
Acid pKa
11.086867
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.480004
LogD (pH = 7.4)
3.4803731
Log P
3.4802973
Molar Refractivity
77.9907
Polarizability
29.319927
Polar Surface Area
51.8
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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