Molecule

ID:4112

General Information
Structure
Molecular Formula
C₁₂H₁₂N₆OS
Molecular Mass
288.32828
Exact Mass
288.07933003
Charge
0
InChI
InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)
InChIKey
CEWKWXPCQGWWBM-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(CSc2ncc[nH]2)c2c(c1)c(=O)[nH]c(n2)N
Isomeric Smiles
c1c(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2cc1N
Calculated Properties
JChem
Acid pKa
11.178027
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.14240915
LogD (pH = 7.4)
0.47094482
Log P
0.48282796
Molar Refractivity
80.7379
Polarizability
28.6132
Polar Surface Area
122.18
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.26
LOG S
-3.12
Solubility (Water)
2.20e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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