Molecule

ID:31701

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c14-13-4-2-1-3-12(13)11-16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-11,14H2
InChIKey
RQRNOAANMBUDLF-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)Cc1ccccc1N
Isomeric Smiles
N1(Cc2c(N)cccc2)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.425453
LogD (pH = 7.4)
-0.65029776
Log P
0.2427342
Molar Refractivity
71.6435
Polarizability
27.305786
Polar Surface Area
52.73
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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