Molecule

ID:40119

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-13-7-3-6(9(10)11-12)4-8(5-7)14-2/h3-5,12H,1-2H3,(H2,10,11)
InChIKey
OPLPZCZTKUUMGF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)/C(=N\O)/N
Isomeric Smiles
c1(/C(=N\O)/N)cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
8.993148
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.54457664
LogD (pH = 7.4)
0.5634373
Log P
0.57519
Molar Refractivity
52.0066
Polarizability
19.777943
Polar Surface Area
77.07
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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