Molecule

ID:26862

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂OS
Molecular Mass
280.77312
Exact Mass
280.04371173
Charge
0
InChI
InChI=1S/C13H13ClN2OS/c1-8-3-4-10(5-9(8)2)11-7-18-13(15-11)16-12(17)6-14/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKey
ZDPNZGLZYQVPDD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1scc(n1)c1ccc(c(c1)C)C
Isomeric Smiles
c1(nc(cs1)c1cc(c(cc1)C)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.591866
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.151258
LogD (pH = 7.4)
4.150996
Log P
4.1512613
Molar Refractivity
75.2025
Polarizability
29.288008
Polar Surface Area
41.99
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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