Molecule

ID:85126

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂OS₂
Molecular Mass
276.37718
Exact Mass
276.03910501
Charge
0
InChI
InChI=1S/C13H12N2OS2/c1-17-13-15-12(14)11(18-13)10(16)8-7-9-5-3-2-4-6-9/h2-8H,14H2,1H3
InChIKey
ADKCVCYEWPEQRL-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(c(s1)C(=O)/C=C/c1ccccc1)N
Isomeric Smiles
n1c(sc(c1N)C(=O)/C=C/c1ccccc1)SC
Calculated Properties
JChem
Acid pKa
15.753037
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.4095535
LogD (pH = 7.4)
4.4095564
Log P
4.4095564
Molar Refractivity
79.1156
Polarizability
29.16139
Polar Surface Area
55.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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