Molecule

ID:91134

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
InChIKey
XGLGESCVNJSAQY-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1[N+](=O)[O-]
Isomeric Smiles
O(c1c(cccc1)[N+](=O)[O-])CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1123667
LogD (pH = 7.4)
2.1123667
Log P
2.1123667
Molar Refractivity
44.5945
Polarizability
16.579847
Polar Surface Area
55.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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