Molecule

ID:42984

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-14-9-6-8(10(12)13)3-2-7(9)4-5-11/h2-3,5-6H,4H2,1H3
InChIKey
MLEKROSNZHQSMW-UHFFFAOYSA-N
Canonic Smiles
O=CCc1ccc(cc1OC)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)CC=O)OC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.181918
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2346908
LogD (pH = 7.4)
1.2346901
Log P
1.2346908
Molar Refractivity
50.2281
Polarizability
18.532982
Polar Surface Area
72.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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