Molecule

ID:31695

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c1-15-6-8-16(9-7-15)10-13(17)11-2-4-12(14)5-3-11/h2-5,13,17H,6-10,14H2,1H3
InChIKey
ORGWGEZQGDEIDI-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccc(cc1)N)CN1CCN(CC1)C
Isomeric Smiles
N1(CC(c2ccc(N)cc2)O)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
14.218798
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4602468
LogD (pH = 7.4)
-0.67342514
Log P
0.30250126
Molar Refractivity
71.3137
Polarizability
27.303082
Polar Surface Area
52.73
Rotatable Bonds
3
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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