Molecule

ID:114843

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₂S
Molecular Mass
232.25842
Exact Mass
232.03064851
Charge
0
InChI
InChI=1S/C11H8N2O2S/c12-11-13-9(7-3-1-5-14-7)10(16-11)8-4-2-6-15-8/h1-6H,(H2,12,13)
InChIKey
QEWXZBHBTDAGQC-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)c1ccco1)c1ccco1
Isomeric Smiles
c1(c(sc(n1)N)c1occc1)c1occc1
Calculated Properties
JChem
Acid pKa
16.022106
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2844129
LogD (pH = 7.4)
2.2848575
Log P
2.284863
Molar Refractivity
59.9064
Polarizability
24.897604
Polar Surface Area
65.19
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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