Molecule

ID:43288

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-3-10(11(13)16-2)8-4-6-9(7-5-8)12(14)15/h4-7,10H,3H2,1-2H3
InChIKey
RJRSBLADCYAQKP-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)[N+](=O)[O-])C(=O)OC
Isomeric Smiles
c1cc(ccc1[N+](=O)[O-])C(C(=O)OC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6844273
LogD (pH = 7.4)
2.6844273
Log P
2.6844273
Molar Refractivity
58.6349
Polarizability
22.20096
Polar Surface Area
72.12
Rotatable Bonds
5
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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