Molecule

ID:33967

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₅
Molecular Mass
329.3074
Exact Mass
329.1011706
Charge
0
InChI
InChI=1S/C16H15N3O5/c1-22-14-7-11(8-15(23-2)16(14)24-3)18-13-5-4-12(19(20)21)6-10(13)9-17/h4-8,18H,1-3H3
InChIKey
WDHVNWAIOIMCLU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1cc(OC)c(c(c1)OC)OC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2cc(c(c(c2)OC)OC)OC)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
16.57693
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.7362382
LogD (pH = 7.4)
2.7362382
Log P
2.7362382
Molar Refractivity
86.9801
Polarizability
32.37356
Polar Surface Area
109.33
Rotatable Bonds
6
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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