Molecule

ID:115502

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₆S
Molecular Mass
280.3924
Exact Mass
280.14701567
Charge
0
InChI
InChI=1S/C12H20N6S/c1-4-19-12-16-10(15-8(2)3)9-7-14-18(6-5-13)11(9)17-12/h7-8H,4-6,13H2,1-3H3,(H,15,16,17)
InChIKey
MHLMERYJBGOCKW-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1nc(SCC)nc2NC(C)C
Isomeric Smiles
c12c(c(nc(n1)SCC)NC(C)C)cnn2CCN
Calculated Properties
JChem
Acid pKa
18.576452
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9511284
LogD (pH = 7.4)
-0.7129308
Log P
1.4676034
Molar Refractivity
93.0332
Polarizability
30.742352
Polar Surface Area
81.65
Rotatable Bonds
6
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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