Molecule

ID:26544

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂OS
Molecular Mass
320.83698
Exact Mass
320.07501185
Charge
0
InChI
InChI=1S/C16H17ClN2OS/c1-9-2-7-12-13(8-9)21-15(18)14(12)16(20)19-11-5-3-10(17)4-6-11/h3-6,9H,2,7-8,18H2,1H3,(H,19,20)
InChIKey
XUAYVVKGMFDGJE-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1)Cl)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
11.420706
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.3083982
LogD (pH = 7.4)
5.3083606
Log P
5.3084
Molar Refractivity
89.3313
Polarizability
32.931065
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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