Molecule

ID:44705

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-10(2)7-4-5-8(11(12)13)9(6-7)14-3/h4-6H,1-3H3
InChIKey
SJPYRQAJLGWUSP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1[N+](=O)[O-])N(C)C
Isomeric Smiles
c1cc(cc(c1[N+](=O)[O-])OC)N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8636017
LogD (pH = 7.4)
1.8636026
Log P
1.8636026
Molar Refractivity
54.2745
Polarizability
19.568514
Polar Surface Area
58.29
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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