Molecule

ID:60615

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13)
InChIKey
WQMLUHZFRFCQDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)CCCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.469533
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.41917017
LogD (pH = 7.4)
-0.9441469
Log P
2.4401157
Molar Refractivity
53.8923
Polarizability
20.13417
Polar Surface Area
83.12
Rotatable Bonds
5
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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