Molecule

ID:22141

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-9-4-6-14(7-5-9)12-3-2-10(15(18)19)8-11(12)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKey
ISYLQMMLDFSLPI-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)N1CCC(CC1)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.099418
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4018719
LogD (pH = 7.4)
-0.28310838
Log P
2.816242
Molar Refractivity
71.7581
Polarizability
26.041012
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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