Molecule

ID:52048

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂OS₂
Molecular Mass
264.36648
Exact Mass
264.03910501
Charge
0
InChI
InChI=1S/C12H12N2OS2/c1-9-3-10(5-16-7-13)12(15-2)11(4-9)6-17-8-14/h3-4H,5-6H2,1-2H3
InChIKey
RZSPVKPPHKGIQA-UHFFFAOYSA-N
Canonic Smiles
N#CSCc1cc(C)cc(c1OC)CSC#N
Isomeric Smiles
COc1c(cc(cc1CSC#N)C)CSC#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4094188
LogD (pH = 7.4)
3.4094188
Log P
3.4094188
Molar Refractivity
74.7664
Polarizability
27.866789
Polar Surface Area
56.81
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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