Molecule

ID:67429

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₄
Molecular Mass
167.1189
Exact Mass
167.02185765
Charge
0
InChI
InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H
InChIKey
XLYPHUGUKGMURE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(O)ccc1[N+](=O)[O-]
Isomeric Smiles
C(=O)c1c(ccc(c1)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.656174
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.293103
LogD (pH = 7.4)
0.5247259
Log P
1.322167
Molar Refractivity
40.9434
Polarizability
14.816237
Polar Surface Area
80.44
Rotatable Bonds
2
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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