Molecule

ID:91900

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃OS
Molecular Mass
267.7346
Exact Mass
267.02331064
Charge
0
InChI
InChI=1S/C11H10ClN3OS/c12-7-1-2-8-9(5-7)14-4-3-10(8)17-6-11(16)15-13/h1-5H,6,13H2,(H,15,16)
InChIKey
CSWAIRKDKKYBDU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1ccnc2c1ccc(c2)Cl
Isomeric Smiles
n1ccc(c2c1cc(cc2)Cl)SCC(=O)NN
Calculated Properties
JChem
Acid pKa
11.719021
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4189205
LogD (pH = 7.4)
1.4262797
Log P
1.4263934
Molar Refractivity
70.0815
Polarizability
28.171978
Polar Surface Area
68.01
Rotatable Bonds
3
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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