Molecule

ID:59028

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-4,10H,5H2,1H3
InChIKey
XJVDLGZUYYAXLS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])CO
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])OC)CO
Calculated Properties
JChem
Acid pKa
14.678962
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.98820895
LogD (pH = 7.4)
0.98820895
Log P
0.98820895
Molar Refractivity
46.6618
Polarizability
17.246758
Polar Surface Area
75.28
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
No Data Available
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Molecule Details
References
Bioactivity
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