Molecule

ID:87220

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4,10H,5H2,1H3
InChIKey
QJANIQCEDPJNLO-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(ccc1)CO)C)[O-]
Calculated Properties
JChem
Acid pKa
14.690733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6593016
LogD (pH = 7.4)
1.6593016
Log P
1.6593016
Molar Refractivity
45.2398
Polarizability
16.44585
Polar Surface Area
66.05
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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