Molecule

ID:27745

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃S₂
Molecular Mass
267.41348
Exact Mass
267.08638956
Charge
0
InChI
InChI=1S/C12H17N3S2/c1-4-5-10-6-9(7-17-10)11-13-14-12(16)15(11)8(2)3/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKey
NNMIUGGUPMDJMW-UHFFFAOYSA-N
Canonic Smiles
CCCc1scc(c1)c1nnc(n1C(C)C)S
Isomeric Smiles
n1(c(c2cc(sc2)CCC)nnc1S)C(C)C
Calculated Properties
JChem
Acid pKa
8.120596
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.008004
LogD (pH = 7.4)
3.9364855
Log P
4.009051
Molar Refractivity
87.1649
Polarizability
29.14655
Polar Surface Area
30.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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