Molecule

ID:33936

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-2-3-6-13-11-5-4-10(14(15)16)7-9(11)8-12/h4-5,7,13H,2-3,6H2,1H3
InChIKey
JPXHHGMADNZXBT-UHFFFAOYSA-N
Canonic Smiles
CCCCNc1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NCCCC)[O-]
Calculated Properties
JChem
Acid pKa
14.353136
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.566003
LogD (pH = 7.4)
2.5660033
Log P
2.5660033
Molar Refractivity
63.1717
Polarizability
22.540224
Polar Surface Area
81.64
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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