Molecule

ID:60169

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3
InChIKey
LNCBPUWMGYOISS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C(=O)C)O
Isomeric Smiles
c1cc(cc(c1O)C(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.7835217
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7954761
LogD (pH = 7.4)
1.1226163
Log P
1.8173122
Molar Refractivity
44.7622
Polarizability
16.629526
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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