Molecule

ID:115304

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄OS
Molecular Mass
258.299
Exact Mass
258.05753196
Charge
0
InChI
InChI=1S/C12H10N4OS/c1-13-12-14-9-10(18-12)8(15-16-11(9)17)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)(H,16,17)
InChIKey
PZZJITPZDLYXDJ-UHFFFAOYSA-N
Canonic Smiles
CNc1sc2c(n1)c(=O)[nH]nc2c1ccccc1
Isomeric Smiles
c12c(c(n[nH]c2=O)c2ccccc2)sc(n1)NC
Calculated Properties
JChem
Acid pKa
10.417563
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0708456
LogD (pH = 7.4)
2.070481
Log P
2.0708504
Molar Refractivity
70.4566
Polarizability
25.388445
Polar Surface Area
66.38
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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