Molecule

ID:116175

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂OS₂
Molecular Mass
280.40894
Exact Mass
280.07040514
Charge
0
InChI
InChI=1S/C13H16N2OS2/c1-17-10-4-5-11-12(7-10)18-13(15-11)14-8-9-3-2-6-16-9/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15)
InChIKey
OXWJMTCLKCQGEE-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc2c(c1)sc(n2)NCC1CCCO1
Isomeric Smiles
c1(nc2c(s1)cc(SC)cc2)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
14.509423
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3143992
LogD (pH = 7.4)
3.3172693
Log P
3.317306
Molar Refractivity
77.8094
Polarizability
30.801521
Polar Surface Area
34.15
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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