Molecule

ID:33985

General Information
Structure
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c1-10-3-2-6-15(9-10)13-5-4-12(16(17)18)7-11(13)8-14/h4-5,7,10H,2-3,6,9H2,1H3
InChIKey
APLJWVBOLYEGMA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCCC(C1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CC(CCC2)C)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.092709
LogD (pH = 7.4)
3.092709
Log P
3.092709
Molar Refractivity
70.1465
Polarizability
25.490131
Polar Surface Area
72.85
Rotatable Bonds
2
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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