Molecule

ID:38193

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₇
Molecular Mass
327.32974
Exact Mass
327.13180202
Charge
0
InChI
InChI=1S/C15H21NO7/c1-5-21-11-8-10(9-12(17)20-4)13(16(18)19)15(23-7-3)14(11)22-6-2/h8H,5-7,9H2,1-4H3
InChIKey
RTEJDAWLBLDSBB-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(CC(=O)OC)c(c(c1OCC)OCC)[N+](=O)[O-]
Isomeric Smiles
c1c(c(c(c(c1CC(=O)OC)[N+](=O)[O-])OCC)OCC)OCC
Calculated Properties
JChem
Acid pKa
19.231905
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.2942824
LogD (pH = 7.4)
2.2942824
Log P
2.2942824
Molar Refractivity
83.0948
Polarizability
31.686522
Polar Surface Area
99.81
Rotatable Bonds
10
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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