Molecule

ID:27766

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S₂
Molecular Mass
265.3976
Exact Mass
265.0707395
Charge
0
InChI
InChI=1S/C12H15N3S2/c1-7-3-4-8-9(6-17-10(8)5-7)11-13-14-12(16)15(11)2/h6-7H,3-5H2,1-2H3,(H,14,16)
InChIKey
VBOIFDWYRLZSDB-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)scc2c1nnc(n1C)S
Isomeric Smiles
c1(c2c3c(sc2)CC(CC3)C)n(c(nn1)S)C
Calculated Properties
JChem
Acid pKa
8.100556
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5712879
LogD (pH = 7.4)
3.4966958
Log P
3.5723822
Molar Refractivity
85.7851
Polarizability
28.336885
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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