Molecule

ID:77012

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c1-17-11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13/h2-5H,6-11,14H2,1H3
InChIKey
LZYIXSDJJBZCEM-UHFFFAOYSA-N
Canonic Smiles
COCCN1CCN(CC1)c1ccc(cc1)N
Isomeric Smiles
N1(c2ccc(cc2)N)CCN(CCOC)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6787977
LogD (pH = 7.4)
0.411283
Log P
1.0525078
Molar Refractivity
72.2806
Polarizability
26.989319
Polar Surface Area
41.73
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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