Molecule

ID:22004

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₄
Molecular Mass
236.22398
Exact Mass
236.07970687
Charge
0
InChI
InChI=1S/C11H12N2O4/c14-11(15)10-2-1-7-12(10)8-3-5-9(6-4-8)13(16)17/h3-6,10H,1-2,7H2,(H,14,15)
InChIKey
RKUGUORNGRELOH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)N1C(CCC1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.2946808
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.070890956
LogD (pH = 7.4)
-1.3102111
Log P
2.1170108
Molar Refractivity
61.1822
Polarizability
22.416166
Polar Surface Area
86.36
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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