Molecule

ID:36444

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄OS
Molecular Mass
234.2776
Exact Mass
234.05753196
Charge
0
InChI
InChI=1S/C10H10N4OS/c1-6-13-14-10(16-6)12-9(15)7-2-4-8(11)5-3-7/h2-5H,11H2,1H3,(H,12,14,15)
InChIKey
MUMUKRNKRCYTQB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)Nc1nnc(s1)C
Isomeric Smiles
N(c1nnc(s1)C)C(=O)c1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
8.4361
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8176612
LogD (pH = 7.4)
0.78231376
Log P
0.8185655
Molar Refractivity
65.5371
Polarizability
22.817028
Polar Surface Area
80.9
Rotatable Bonds
2
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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