Molecule
ID:31699
General Information
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c14-13-3-1-2-12(10-13)11-16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-9,11,14H2
InChIKey
CKTHXWVYRWSFNV-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)Cc1cccc(c1)N
Isomeric Smiles
N1(Cc2cc(N)ccc2)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5518422
LogD (pH = 7.4)
-0.7753805
Log P
0.2427342
Molar Refractivity
71.6435
Polarizability
27.305538
Polar Surface Area
52.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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