Molecule

ID:41146

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-3,9-10H,4H2
InChIKey
JEIYIXDNZKATLC-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(ccc1O)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])O)CO
Calculated Properties
JChem
Acid pKa
7.4366765
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8373584
LogD (pH = 7.4)
0.56235117
Log P
0.8423149
Molar Refractivity
42.1795
Polarizability
15.358573
Polar Surface Area
86.28
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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