Molecule

ID:28093

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S₂
Molecular Mass
265.3976
Exact Mass
265.0707395
Charge
0
InChI
InChI=1S/C12H15N3S2/c1-15-11(13-14-12(15)16)9-7-17-10-6-4-2-3-5-8(9)10/h7H,2-6H2,1H3,(H,14,16)
InChIKey
PHYKMUWJYYXBCV-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1C)c1csc2c1CCCCC2
Isomeric Smiles
c1(c2c3c(sc2)CCCCC3)n(c(nn1)S)C
Calculated Properties
JChem
Acid pKa
8.10285
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.728843
LogD (pH = 7.4)
3.6546087
Log P
3.7299318
Molar Refractivity
85.8375
Polarizability
28.336878
Polar Surface Area
30.71
Rotatable Bonds
1
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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