Molecule

ID:76795

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄OS
Molecular Mass
246.2883
Exact Mass
246.05753196
Charge
0
InChI
InChI=1S/C11H10N4OS/c1-4-3-5(2)13-10-6(4)7-8(17-10)9(16)15-11(12)14-7/h3H,1-2H3,(H3,12,14,15,16)
InChIKey
BVWHVCVOPDYCMS-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(n1)sc1c2nc([nH]c1=O)N
Isomeric Smiles
s1c2c(c3c1nc(cc3C)C)nc([nH]c2=O)N
Calculated Properties
JChem
Acid pKa
10.6908045
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2924173
LogD (pH = 7.4)
1.2999113
Log P
1.300107
Molar Refractivity
66.7413
Polarizability
24.317793
Polar Surface Area
80.37
Rotatable Bonds
0
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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