Molecule

ID:33940

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-2-3-4-7-14-12-6-5-11(15(16)17)8-10(12)9-13/h5-6,8,14H,2-4,7H2,1H3
InChIKey
OFRVLJVTLVIBLX-UHFFFAOYSA-N
Canonic Smiles
CCCCCNc1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NCCCCC)[O-]
Calculated Properties
JChem
Acid pKa
14.352464
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0105717
LogD (pH = 7.4)
3.010572
Log P
3.010572
Molar Refractivity
67.7727
Polarizability
24.375477
Polar Surface Area
81.64
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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