Molecule

ID:34161

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS₂
Molecular Mass
264.36648
Exact Mass
264.03910501
Charge
0
InChI
InChI=1S/C12H12N2OS2/c1-8-2-4-10(5-3-8)17-7-9-6-11(15)14-12(16)13-9/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKey
SPEBOGPIDFOOLF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)SCc1cc(=O)[nH]c(n1)S
Isomeric Smiles
[nH]1c(nc(cc1=O)CSc1ccc(cc1)C)S
Calculated Properties
JChem
Acid pKa
6.636836
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.978451
LogD (pH = 7.4)
2.325866
Log P
3.0067663
Molar Refractivity
75.7808
Polarizability
28.393871
Polar Surface Area
41.46
Rotatable Bonds
3
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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