Molecule

ID:115496

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₆S
Molecular Mass
266.36582
Exact Mass
266.13136561
Charge
0
InChI
InChI=1S/C11H18N6S/c1-7(2)14-9-8-6-13-17(5-4-12)10(8)16-11(15-9)18-3/h6-7H,4-5,12H2,1-3H3,(H,14,15,16)
InChIKey
ACWYMSVTTUHFDI-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1nc(SC)nc2NC(C)C
Isomeric Smiles
c12c(c(nc(n1)SC)NC(C)C)cnn2CCN
Calculated Properties
JChem
Acid pKa
18.58321
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2287395
LogD (pH = 7.4)
-0.9668081
Log P
1.2145734
Molar Refractivity
88.2354
Polarizability
28.901262
Polar Surface Area
81.65
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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