Molecule

ID:25135

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃
Molecular Mass
229.32076
Exact Mass
229.15789762
Charge
0
InChI
InChI=1S/C14H19N3/c15-9-10-5-7-11(8-6-10)14-16-12-3-1-2-4-13(12)17-14/h1-4,10-11H,5-9,15H2,(H,16,17)
InChIKey
AZNKXRKKYXSHKU-UHFFFAOYSA-N
Canonic Smiles
NCC1CCC(CC1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C1CCC(CC1)CN
Calculated Properties
JChem
Acid pKa
12.406945
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2970067
LogD (pH = 7.4)
-0.31330246
Log P
2.3174834
Molar Refractivity
68.6692
Polarizability
28.316181
Polar Surface Area
54.7
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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