Molecule

ID:78291

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-6-4-7(5-9(11)12)2-3-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey
NUYOXESWWGUDLP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1C)CC(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.4669015
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.040928107
LogD (pH = 7.4)
-1.320609
Log P
2.0643997
Molar Refractivity
48.7273
Polarizability
18.239637
Polar Surface Area
80.44
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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