Molecule

ID:115495

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₆OS
Molecular Mass
282.36522
Exact Mass
282.12628023
Charge
0
InChI
InChI=1S/C11H18N6OS/c1-18-6-4-13-9-8-7-14-17(5-3-12)10(8)16-11(15-9)19-2/h7H,3-6,12H2,1-2H3,(H,13,15,16)
InChIKey
STERFPAQADXELL-UHFFFAOYSA-N
Canonic Smiles
COCCNc1nc(SC)nc2c1cnn2CCN
Isomeric Smiles
c12c(c(nc(n1)SC)NCCOC)cnn2CCN
Calculated Properties
JChem
Acid pKa
17.506863
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.0526667
LogD (pH = 7.4)
-1.7872937
Log P
0.39421496
Molar Refractivity
90.1115
Polarizability
29.607988
Polar Surface Area
90.88
Rotatable Bonds
7
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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