Molecule

ID:56116

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS
Molecular Mass
248.30418
Exact Mass
248.07318202
Charge
0
InChI
InChI=1S/C11H12N4OS/c1-2-6-3-4-8-7(5-6)9(10(16)13-8)14-15-11(12)17/h3-5H,2H2,1H3,(H3,12,15,17)(H,13,14,16)
InChIKey
NHJSGBMZQDSAKL-UHFFFAOYSA-N
Canonic Smiles
CCc1cc2/C(=N/NC(=S)N)/C(=O)Nc2cc1
Isomeric Smiles
N1c2ccc(cc2/C(=N/NC(=S)N)/C1=O)CC
Calculated Properties
JChem
Acid pKa
10.057998
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.8890549
LogD (pH = 7.4)
1.8881847
Log P
1.8890698
Molar Refractivity
71.7078
Polarizability
26.347158
Polar Surface Area
79.51
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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