Molecule

ID:33942

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c11-7-8-6-9(13(15)16)2-3-10(8)12-4-1-5-14/h2-3,6,12,14H,1,4-5H2
InChIKey
WXZWLWDWCVKNFO-UHFFFAOYSA-N
Canonic Smiles
OCCCNc1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NCCCO)[O-]
Calculated Properties
JChem
Acid pKa
14.201098
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.61196184
LogD (pH = 7.4)
0.611962
Log P
0.611962
Molar Refractivity
60.4558
Polarizability
21.3709
Polar Surface Area
101.87
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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