Molecule

ID:113963

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂S
Molecular Mass
210.2529
Exact Mass
210.04629857
Charge
0
InChI
InChI=1S/C9H10N2O2S/c1-12-6-3-5-8(4-7(6)13-2)14-9(10)11-5/h3-4H,1-2H3,(H2,10,11)
InChIKey
KJRDZJGBIBLGKB-UHFFFAOYSA-N
Canonic Smiles
COc1cc2sc(nc2cc1OC)N
Isomeric Smiles
n1c(sc2c1cc(c(c2)OC)OC)N
Calculated Properties
JChem
Acid pKa
16.629745
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4691306
LogD (pH = 7.4)
1.6505133
Log P
1.6534532
Molar Refractivity
54.2288
Polarizability
21.782257
Polar Surface Area
57.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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