Molecule

ID:6697

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₄
Molecular Mass
167.1189
Exact Mass
167.02185765
Charge
0
InChI
InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
InChIKey
YTHJCZRFJGXPTL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])O
Isomeric Smiles
O=[N+]([O-])c1cc(C=O)ccc1O
Calculated Properties
JChem
Acid pKa
4.5316615
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3483033
LogD (pH = 7.4)
-0.6208367
Log P
1.322167
Molar Refractivity
40.9434
Polarizability
14.815525
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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