Molecule

ID:48274

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C13H18N2O4/c1-3-7-14(8-4-2)11-6-5-10(13(16)17)9-12(11)15(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKey
ACJQPPTURSKFLV-UHFFFAOYSA-N
Canonic Smiles
CCCN(c1ccc(cc1[N+](=O)[O-])C(=O)O)CCC
Isomeric Smiles
c1([N+](=O)[O-])c(ccc(c1)C(=O)O)N(CCC)CCC
Calculated Properties
JChem
Acid pKa
4.343998
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2534938
LogD (pH = 7.4)
0.50658107
Log P
3.4375174
Molar Refractivity
73.6127
Polarizability
26.754292
Polar Surface Area
86.36
Rotatable Bonds
7
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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