Molecule

ID:37349

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NOS₂
Molecular Mass
263.37842
Exact Mass
263.04385604
Charge
0
InChI
InChI=1S/C13H13NOS2/c1-8(2)10-5-3-9(4-6-10)7-11-12(15)14-13(16)17-11/h3-8H,1-2H3,(H,14,15,16)/b11-7+
InChIKey
ZLKBBUUMEJPMIP-YRNVUSSQSA-N
Canonic Smiles
CC(c1ccc(cc1)/C=C\1/SC(=NC1=O)S)C
Isomeric Smiles
C\1(=C/c2ccc(cc2)C(C)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.91896
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8475058
LogD (pH = 7.4)
2.9829829
Log P
3.9759834
Molar Refractivity
76.8605
Polarizability
29.2363
Polar Surface Area
29.43
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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