Molecule

ID:115494

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₆S
Molecular Mass
266.36582
Exact Mass
266.13136561
Charge
0
InChI
InChI=1S/C11H18N6S/c1-3-5-13-9-8-7-14-17(6-4-12)10(8)16-11(15-9)18-2/h7H,3-6,12H2,1-2H3,(H,13,15,16)
InChIKey
QTMWPSHKXNBTQL-UHFFFAOYSA-N
Canonic Smiles
CCCNc1nc(SC)nc2c1cnn2CCN
Isomeric Smiles
c12c(c(nc(n1)SC)NCCC)cnn2CCN
Calculated Properties
JChem
Acid pKa
19.095562
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.140473
LogD (pH = 7.4)
-0.8615013
Log P
1.3205208
Molar Refractivity
88.3406
Polarizability
28.901289
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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