Molecule

ID:48284

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₅
Molecular Mass
294.30312
Exact Mass
294.12157169
Charge
0
InChI
InChI=1S/C14H18N2O5/c1-15(9-10-4-6-21-7-5-10)12-3-2-11(14(17)18)8-13(12)16(19)20/h2-3,8,10H,4-7,9H2,1H3,(H,17,18)
InChIKey
PEVYPCWELQHXFK-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1[N+](=O)[O-])C(=O)O)CC1CCOCC1
Isomeric Smiles
c1([N+](=O)[O-])c(N(CC2CCOCC2)C)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3471503
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.9197941
LogD (pH = 7.4)
-0.8277532
Log P
2.1006436
Molar Refractivity
78.361
Polarizability
28.608437
Polar Surface Area
95.59
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
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Molecule Details
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References
Bioactivity
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