Molecule

ID:113835

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂S
Molecular Mass
210.2529
Exact Mass
210.04629857
Charge
0
InChI
InChI=1S/C9H10N2O2S/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8/h3-4H,1-2H3,(H2,10,11)
InChIKey
GVDOKYBXIQWKJG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)N)OC
Isomeric Smiles
c12c(sc(n1)N)c(ccc2OC)OC
Calculated Properties
JChem
Acid pKa
17.84708
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6292733
LogD (pH = 7.4)
1.6531397
Log P
1.6534532
Molar Refractivity
54.2288
Polarizability
21.797089
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
No Data Available
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Molecule Details
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References
Bioactivity
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