Molecule

ID:54281

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₄
Molecular Mass
179.1296
Exact Mass
179.02185765
Charge
0
InChI
InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2
InChIKey
RNWGZXAHUPFXLL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)C(=O)OC2
Isomeric Smiles
O1Cc2c(C1=O)cc(cc2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.659589
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4679343
LogD (pH = 7.4)
1.4679343
Log P
1.4679343
Molar Refractivity
42.9584
Polarizability
15.994859
Polar Surface Area
69.44
Rotatable Bonds
1
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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