Molecule

ID:122396

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O₃S
Molecular Mass
290.2978
Exact Mass
290.0473612
Charge
0
InChI
InChI=1S/C12H10N4O3S/c1-19-7-4-2-3-6(5-7)16-9-8(20-11(13)14-9)10(17)15-12(16)18/h2-5H,1H3,(H2,13,14)(H,15,17,18)
InChIKey
NSKYCIMRPCONRU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)n1c(=O)[nH]c(=O)c2c1nc(s2)N
Isomeric Smiles
c12n(c(=O)[nH]c(=O)c1sc(n2)N)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
8.816599
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3521075
LogD (pH = 7.4)
1.336174
Log P
1.3523146
Molar Refractivity
72.6125
Polarizability
26.653923
Polar Surface Area
97.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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