Molecule

ID:37877

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-9-5-3-4-6-10(9)12-14-11(15-16-12)7-8-13-2/h3-6,13H,7-8H2,1-2H3
InChIKey
XVNRUKWVODFXIW-UHFFFAOYSA-N
Canonic Smiles
CNCCc1noc(n1)c1ccccc1C
Isomeric Smiles
N(CCc1nc(on1)c1ccccc1C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7260541
LogD (pH = 7.4)
0.54807556
Log P
2.5299742
Molar Refractivity
74.275
Polarizability
24.450958
Polar Surface Area
50.95
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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