Molecule
ID:79902
General Information
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-5(10)7-3-2-6(9(12)13)4-8(7)11/h2-4,11H,1H3
InChIKey
MBWXEEAWDJCUKX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)O)C(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
8.938685
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8171555
LogD (pH = 7.4)
1.8050374
Log P
1.8173122
Molar Refractivity
45.7664
Polarizability
16.630455
Polar Surface Area
83.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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