Molecule

ID:108294

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-2-3-6-14-9-5-4-8(7-10-9)11(12)13/h4-5,7H,2-3,6H2,1H3
InChIKey
GEMGCBQSLUFODV-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
CCCCOc1ccc(cn1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4562428
LogD (pH = 7.4)
2.4562428
Log P
2.4562428
Molar Refractivity
51.8761
Polarizability
19.386671
Polar Surface Area
67.94
Rotatable Bonds
5
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
References
Bioactivity
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