Molecule

ID:82987

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3
InChIKey
MVBXGGHFJZBKFJ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1[N+](=O)[O-])OC
Isomeric Smiles
[N+](=O)(c1c(cccc1OC)OC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5978875
LogD (pH = 7.4)
1.5978875
Log P
1.5978875
Molar Refractivity
46.3091
Polarizability
17.308493
Polar Surface Area
64.28
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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