Molecule

ID:21567

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13/h2-5H,6-9,13H2,1H3
InChIKey
PEIXOOFVMXCCCT-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)c1ccccc1N
Isomeric Smiles
C(=O)(c1c(N)cccc1)N1CCN(CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.44897035
LogD (pH = 7.4)
0.8264812
Log P
0.93943185
Molar Refractivity
65.6803
Polarizability
24.304855
Polar Surface Area
49.57
Rotatable Bonds
1
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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