Molecule

ID:41220

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c10-5-8(11)6-2-1-3-7(4-6)9(12)13/h1-4,10H,5H2
InChIKey
DQOFDYBDBHDTPG-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1cc(cc(c1)C(=O)CO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.728152
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6536295
LogD (pH = 7.4)
0.6536293
Log P
0.6536295
Molar Refractivity
45.4877
Polarizability
16.640709
Polar Surface Area
83.12
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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