Molecule

ID:118809

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂OS₂
Molecular Mass
278.39306
Exact Mass
278.05475508
Charge
0
InChI
InChI=1S/C13H14N2OS2/c1-2-7-15-12(16)10-8-5-3-4-6-9(8)18-11(10)14-13(15)17/h2H,1,3-7H2,(H,14,17)
InChIKey
ZDHGJHRONIXYAM-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nc2c(c1=O)c1CCCCc1s2
Isomeric Smiles
c12c(nc(n(c1=O)CC=C)S)sc1c2CCCC1
Calculated Properties
JChem
Acid pKa
6.4351454
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.203059
LogD (pH = 7.4)
3.4584062
Log P
4.2464094
Molar Refractivity
78.4036
Polarizability
28.521742
Polar Surface Area
32.67
Rotatable Bonds
2
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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