Molecule

ID:113757

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS₂
Molecular Mass
264.36648
Exact Mass
264.03910501
Charge
0
InChI
InChI=1S/C12H12N2OS2/c1-2-6-14-11(15)9-7-4-3-5-8(7)17-10(9)13-12(14)16/h2H,1,3-6H2,(H,13,16)
InChIKey
SRKGQOMPUYHFAP-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nc2c(c1=O)c1CCCc1s2
Isomeric Smiles
c12c(nc(n(c1=O)CC=C)S)sc1c2CCC1
Calculated Properties
JChem
Acid pKa
6.3943825
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7545278
LogD (pH = 7.4)
2.9936614
Log P
3.8018408
Molar Refractivity
73.8026
Polarizability
26.687258
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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