Molecule

ID:52105

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-12-6-3-4-7(11-9(10)14)8(5-6)13-2/h3-5H,1-2H3,(H3,10,11,14)
InChIKey
ABBNWHMKEWXTNO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1NC(=S)N
Isomeric Smiles
N(C(=S)N)c1c(cc(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
11.022366
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4519365
LogD (pH = 7.4)
1.4518394
Log P
1.4519377
Molar Refractivity
60.515
Polarizability
22.90669
Polar Surface Area
56.51
Rotatable Bonds
3
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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