Molecule

ID:115200

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₂S
Molecular Mass
311.78716
Exact Mass
311.04952538
Charge
0
InChI
InChI=1S/C13H14ClN3O2S/c14-10-3-1-9(2-4-10)5-15-12(19)7-17-11(8-18)6-16-13(17)20/h1-4,6,18H,5,7-8H2,(H,15,19)(H,16,20)
InChIKey
GTIKUJLEKUDEDS-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1CC(=O)NCc1ccc(cc1)Cl)S
Isomeric Smiles
n1(c(ncc1CO)S)CC(=O)NCc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
7.8148446
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1487716
LogD (pH = 7.4)
1.0953796
Log P
1.231795
Molar Refractivity
80.3069
Polarizability
30.89631
Polar Surface Area
67.15
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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