Molecule

ID:72223

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₄S
Molecular Mass
292.35828
Exact Mass
292.0782674
Charge
0
InChI
InChI=1S/C16H12N4S/c21-16-17-15-14(18-19-16)12-8-4-5-9-13(12)20(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21)
InChIKey
CMWAFGJNLNZSMR-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc2c(n1)n(Cc1ccccc1)c1c2cccc1
Isomeric Smiles
c12n(c3c(c1nnc(n2)S)cccc3)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.770837
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6610332
LogD (pH = 7.4)
3.6592844
Log P
3.66106
Molar Refractivity
87.0455
Polarizability
34.20508
Polar Surface Area
43.6
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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