Molecule

ID:27760

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃S₂
Molecular Mass
267.41348
Exact Mass
267.08638956
Charge
0
InChI
InChI=1S/C12H17N3S2/c1-5-9-8(4)17-6-10(9)11-13-14-12(16)15(11)7(2)3/h6-7H,5H2,1-4H3,(H,14,16)
InChIKey
IUTDFVXNYJWPIM-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)scc1c1nnc(n1C(C)C)S
Isomeric Smiles
c1(c2c(c(sc2)C)CC)n(c(nn1)S)C(C)C
Calculated Properties
JChem
Acid pKa
8.205493
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0770373
LogD (pH = 7.4)
4.017298
Log P
4.0779033
Molar Refractivity
87.6821
Polarizability
29.063068
Polar Surface Area
30.71
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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