Molecule

ID:46077

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c1-7-4-8(15-9-5-11-6-9)2-3-10(7)12(13)14/h2-4,9,11H,5-6H2,1H3
InChIKey
YVVRIDRDZQHWAB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C)OC1CNC1
Isomeric Smiles
[N+](=O)(c1c(cc(OC2CNC2)cc1)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.031555
LogD (pH = 7.4)
0.63241416
Log P
1.7928188
Molar Refractivity
55.3127
Polarizability
20.980736
Polar Surface Area
67.08
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
No Data Available
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Molecule Details
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References
Bioactivity
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