Molecule

ID:114497

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c14-9-4-10-16-13(17)8-7-12(15-16)11-5-2-1-3-6-11/h1-3,5-8H,4,9-10,14H2
InChIKey
YSPMOKARTYZIID-UHFFFAOYSA-N
Canonic Smiles
NCCCn1nc(ccc1=O)c1ccccc1
Isomeric Smiles
n1n(c(=O)ccc1c1ccccc1)CCCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1618633
LogD (pH = 7.4)
-1.4358708
Log P
0.84653455
Molar Refractivity
68.4153
Polarizability
25.698576
Polar Surface Area
58.69
Rotatable Bonds
4
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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