Molecule

ID:116263

General Information
Structure
Molecular Formula
C₁₁H₈N₂OS
Molecular Mass
216.25902
Exact Mass
216.03573389
Charge
0
InChI
InChI=1S/C11H8N2OS/c12-11-13-8(6-15-11)10-5-7-3-1-2-4-9(7)14-10/h1-6H,(H2,12,13)
InChIKey
IQIAVCUUQIGJPO-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1cc2c(o1)cccc2
Isomeric Smiles
c1(c2oc3c(c2)cccc3)nc(sc1)N
Calculated Properties
JChem
Acid pKa
16.446993
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5960438
LogD (pH = 7.4)
2.5995183
Log P
2.599563
Molar Refractivity
58.9229
Polarizability
24.59575
Polar Surface Area
52.05
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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