Molecule

ID:48270

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-3-7-14(8-4-2)11-6-5-10(13(16)17)9-12(11)15(18)19/h3-6,9H,1-2,7-8H2,(H,16,17)
InChIKey
YCSAZMNWWVVNSE-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ccc(cc1[N+](=O)[O-])C(=O)O)CC=C
Isomeric Smiles
c1([N+](=O)[O-])c(ccc(c1)C(=O)O)N(CC=C)CC=C
Calculated Properties
JChem
Acid pKa
4.334007
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9485728
LogD (pH = 7.4)
0.20338097
Log P
3.1413565
Molar Refractivity
73.3929
Polarizability
26.258137
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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