Molecule

ID:54072

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-13-7-4-3-6(9(10)11-12)5-8(7)14-2/h3-5,12H,1-2H3,(H2,10,11)
InChIKey
REKFOHFJHBBXOR-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(c(c1)OC)OC)\N
Isomeric Smiles
c1(ccc(c(c1)OC)OC)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
9.516615
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.4456032
LogD (pH = 7.4)
0.5693513
Log P
0.57519
Molar Refractivity
52.0066
Polarizability
19.77872
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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