Molecule

ID:84164

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₂S
Molecular Mass
295.7447
Exact Mass
295.01822526
Charge
0
InChI
InChI=1S/C12H10ClN3O2S/c13-9-11(16-10(14)8(15-9)12(17)18)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,16)(H,17,18)
InChIKey
KJGHIMXKAOBMKM-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(C(=O)O)c(nc1SCc1ccccc1)N
Isomeric Smiles
n1c(c(nc(c1Cl)SCc1ccccc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9721434
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.1282074
LogD (pH = 7.4)
0.48962483
Log P
3.6644576
Molar Refractivity
77.2426
Polarizability
28.529045
Polar Surface Area
89.1
Rotatable Bonds
4
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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