Molecule

ID:103426

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₄
Molecular Mass
179.1296
Exact Mass
179.02185765
Charge
0
InChI
InChI=1S/C8H5NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-5H
InChIKey
ILVKBBGIGNSVDO-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(cc1)C(=O)C=O
Calculated Properties
JChem
Acid pKa
13.784415
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5605482
LogD (pH = 7.4)
1.5605481
Log P
1.5605482
Molar Refractivity
43.6376
Polarizability
16.104807
Polar Surface Area
77.28
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
No Data Available
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Molecule Details
References
Bioactivity
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