Molecule

ID:88960

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₄
Molecular Mass
167.1189
Exact Mass
167.02185765
Charge
0
InChI
InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
InChIKey
AFPHTEQTJZKQAQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
OC(=O)c1cc(ccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.476582
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.44336382
LogD (pH = 7.4)
-1.8114347
Log P
1.570813
Molar Refractivity
39.6347
Polarizability
14.653825
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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