Molecule

ID:11071

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₂S
Molecular Mass
244.26912
Exact Mass
244.03064851
Charge
0
InChI
InChI=1S/C12H8N2O2S/c13-12-14-9(6-17-12)8-5-7-3-1-2-4-10(7)16-11(8)15/h1-6H,(H2,13,14)
InChIKey
ABPCYGDHBSSVKC-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1cc2ccccc2oc1=O
Isomeric Smiles
c1(c2nc(sc2)N)c(=O)oc2c(c1)cccc2
Calculated Properties
JChem
Acid pKa
16.53285
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3513253
LogD (pH = 7.4)
2.3514135
Log P
2.3514147
Molar Refractivity
65.0108
Polarizability
24.296923
Polar Surface Area
65.21
Rotatable Bonds
1
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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