Molecule

ID:72107

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂OS
Molecular Mass
316.80522
Exact Mass
316.04371173
Charge
0
InChI
InChI=1S/C16H13ClN2OS/c1-10(17)15(20)19-16-18-14(9-21-16)13-8-4-6-11-5-2-3-7-12(11)13/h2-10H,1H3,(H,18,19,20)
InChIKey
WGTSAKSISYQUKT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1scc(n1)c1cccc2c1cccc2
Isomeric Smiles
c1(nc(c2c3c(ccc2)cccc3)cs1)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.558667
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.682656
LogD (pH = 7.4)
4.682373
Log P
4.6826596
Molar Refractivity
86.0642
Polarizability
35.112774
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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