Molecule

ID:36042

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃OS
Molecular Mass
245.30024
Exact Mass
245.06228299
Charge
0
InChI
InChI=1S/C12H11N3OS/c1-16-7-2-3-8-9(5-14-10(8)4-7)11-6-15-12(13)17-11/h2-6,14H,1H3,(H2,13,15)
InChIKey
IAVGDVWZFZSZBW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]cc2c1cnc(s1)N
Isomeric Smiles
c1c(cc2[nH]cc(c2c1)c1sc(nc1)N)OC
Calculated Properties
JChem
Acid pKa
14.845871
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.013795
LogD (pH = 7.4)
2.0715854
Log P
2.0723848
Molar Refractivity
67.9101
Polarizability
27.923595
Polar Surface Area
63.93
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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