Molecule

ID:13610

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12/h2-5H,6-9,13H2,1H3
InChIKey
AFVUJJNEILZYJQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCN(CC1)c1ccc(cc1)N
Isomeric Smiles
c1c(ccc(c1)N1CCN(CC1)C(=O)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.18558317
LogD (pH = 7.4)
0.3141284
Log P
0.32637763
Molar Refractivity
65.5083
Polarizability
24.13511
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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