Molecule

ID:40469

General Information
Structure
Molecular Formula
C₁₃H₁₃ClN₂OS
Molecular Mass
280.77312
Exact Mass
280.04371173
Charge
0
InChI
InChI=1S/C13H13ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-7H,8H2,1-2H3
InChIKey
YIVAUKVUAKSWAC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(CSc2ccc(cc2)C)nn(c1Cl)C
Isomeric Smiles
c1(c(n(nc1CSc1ccc(cc1)C)C)Cl)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.06891
LogD (pH = 7.4)
3.0689132
Log P
3.0689132
Molar Refractivity
88.3894
Polarizability
28.96449
Polar Surface Area
34.89
Rotatable Bonds
4
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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