Molecule

ID:27772

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃S₂
Molecular Mass
261.36584
Exact Mass
261.03943937
Charge
0
InChI
InChI=1S/C12H11N3S2/c1-2-15-11(13-14-12(15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,14,16)
InChIKey
LRRDTJUVWSJCMS-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1csc2c1cccc2
Isomeric Smiles
c1(c2csc3c2cccc3)n(c(nn1)S)CC
Calculated Properties
JChem
Acid pKa
8.084469
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1519337
LogD (pH = 7.4)
3.0747807
Log P
3.1530604
Molar Refractivity
84.7991
Polarizability
29.391945
Polar Surface Area
30.71
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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