Molecule

ID:62943

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O
Molecular Mass
233.30946
Exact Mass
233.15281224
Charge
0
InChI
InChI=1S/C13H19N3O/c14-12(17)13(8-4-10-16-13)7-3-6-11-5-1-2-9-15-11/h1-2,5,9,16H,3-4,6-8,10H2,(H2,14,17)
InChIKey
GDLDQFTZWZESJD-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(CCCc2ccccn2)CCCN1
Isomeric Smiles
C(=O)(C1(NCCC1)CCCc1ncccc1)N
Calculated Properties
JChem
Acid pKa
15.957931
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8235338
LogD (pH = 7.4)
-1.835286
Log P
0.7303891
Molar Refractivity
65.8401
Polarizability
26.089928
Polar Surface Area
68.01
Rotatable Bonds
5
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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