Molecule

ID:115717

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₃S
Molecular Mass
311.7441
Exact Mass
311.01313988
Charge
0
InChI
InChI=1S/C12H10ClN3O3S/c13-7-1-3-8(4-2-7)14-11(19)16-12-15-9(6-20-12)5-10(17)18/h1-4,6H,5H2,(H,17,18)(H2,14,15,16,19)
InChIKey
CIQSIKFBFXROON-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)CC(=O)O)Nc1ccc(cc1)Cl
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
3.4979346
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.0955629
LogD (pH = 7.4)
-0.28750458
Log P
3.0893412
Molar Refractivity
76.4749
Polarizability
28.11842
Polar Surface Area
91.32
Rotatable Bonds
4
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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