Molecule

ID:116198

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₃S
Molecular Mass
238.263
Exact Mass
238.04121319
Charge
0
InChI
InChI=1S/C10H10N2O3S/c1-13-7-3-6(4-8(5-7)14-2)9-11-12-10(16)15-9/h3-5H,1-2H3,(H,12,16)
InChIKey
RETOHBVQLQTXEU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)c1nnc(o1)S
Isomeric Smiles
o1c(nnc1S)c1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
6.9511905
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4270444
LogD (pH = 7.4)
0.9040631
Log P
1.4415704
Molar Refractivity
72.4947
Polarizability
23.86402
Polar Surface Area
57.38
Rotatable Bonds
3
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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