Molecule

ID:48272

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₃O₄
Molecular Mass
341.36116
Exact Mass
341.1375561
Charge
0
InChI
InChI=1S/C18H19N3O4/c22-18(23)15-6-7-16(17(12-15)21(24)25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
InChIKey
REFSVKKOJWQTOU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCN(CC1)Cc1ccccc1)C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.152677
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.61911094
LogD (pH = 7.4)
0.44873655
Log P
0.623486
Molar Refractivity
95.7302
Polarizability
35.26936
Polar Surface Area
89.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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