Molecule

ID:22138

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-9-3-2-6-14(8-9)12-5-4-10(15(18)19)7-11(12)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKey
QOEMYWHGIQIVQX-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)N1CCCC(C1)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.098136
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4785663
LogD (pH = 7.4)
-0.20598225
Log P
2.8941958
Molar Refractivity
71.6811
Polarizability
26.041002
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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