Molecule

ID:48271

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-9-4-2-3-7-14(9)11-6-5-10(13(16)17)8-12(11)15(18)19/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)
InChIKey
UHWPLXRYHKRNJP-UHFFFAOYSA-N
Canonic Smiles
CC1CCCCN1c1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(N2C(C)CCCC2)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3401084
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7585808
LogD (pH = 7.4)
0.012277947
Log P
2.945798
Molar Refractivity
71.6283
Polarizability
26.041697
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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