Molecule

ID:87070

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂Cl₂N₂OS
Molecular Mass
315.21818
Exact Mass
314.00473937
Charge
0
InChI
InChI=1S/C13H12Cl2N2OS/c1-7-3-4-9(5-10(7)15)12-8(2)19-13(17-12)16-11(18)6-14/h3-5H,6H2,1-2H3,(H,16,17,18)
InChIKey
GYWAZGAVHIGKHC-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(n1)c1ccc(c(c1)Cl)C)C
Isomeric Smiles
n1c(sc(c1c1cc(c(cc1)C)Cl)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.681294
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.887742
LogD (pH = 7.4)
4.8875294
Log P
4.8877454
Molar Refractivity
80.0224
Polarizability
31.182152
Polar Surface Area
41.99
Rotatable Bonds
3
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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