Molecule

ID:48585

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c1-16(10-11-4-6-17-7-5-11)13-3-2-12(8-14)9-15-13/h2-3,9,11H,4-8,10,14H2,1H3
InChIKey
WFESMLGKKYXPNN-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(nc1)N(CC1CCOCC1)C
Isomeric Smiles
n1c(N(CC2CCOCC2)C)ccc(c1)CN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9967576
LogD (pH = 7.4)
-0.8596836
Log P
1.00563
Molar Refractivity
70.4101
Polarizability
26.786522
Polar Surface Area
51.38
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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