Molecule

ID:78151

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-6(12)7-3-4-8(10-2)9(5-7)11(13)14/h3-5,10H,1-2H3
InChIKey
RFMFMDSOEBOCAX-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1[N+](=O)[O-])C(=O)C
Isomeric Smiles
N(c1ccc(cc1[N+](=O)[O-])C(=O)C)C
Calculated Properties
JChem
Acid pKa
13.389638
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5936557
LogD (pH = 7.4)
1.5936556
Log P
1.5936557
Molar Refractivity
53.9793
Polarizability
18.954817
Polar Surface Area
74.92
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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