Molecule

ID:33965

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-17-6-2-5-13-11-4-3-10(14(15)16)7-9(11)8-12/h3-4,7,13H,2,5-6H2,1H3
InChIKey
KNLJAMLDWPTMMC-UHFFFAOYSA-N
Canonic Smiles
COCCCNc1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NCCCOC)[O-]
Calculated Properties
JChem
Acid pKa
14.200476
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2550883
LogD (pH = 7.4)
1.2550886
Log P
1.2550886
Molar Refractivity
65.207
Polarizability
23.26752
Polar Surface Area
90.87
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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