Molecule

ID:47830

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c1-11-10-12(14)2-3-13(11)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9,14H2,1H3
InChIKey
CKIWSLHKXHTLPL-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1C)N
Isomeric Smiles
N1(c2c(cc(cc2)N)C)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7954035
LogD (pH = 7.4)
0.3853746
Log P
0.9228027
Molar Refractivity
72.5706
Polarizability
26.8381
Polar Surface Area
52.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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