Molecule

ID:16931

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O
Molecular Mass
259.34674
Exact Mass
259.16846231
Charge
0
InChI
InChI=1S/C15H21N3O/c16-12-5-6-14(17-7-1-2-8-17)13(11-12)15(19)18-9-3-4-10-18/h5-6,11H,1-4,7-10,16H2
InChIKey
XHJQQXUYBFPESV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(=O)N1CCCC1)N1CCCC1
Isomeric Smiles
c1(c(N2CCCC2)ccc(c1)N)C(=O)N1CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2605969
LogD (pH = 7.4)
1.3605148
Log P
1.3619511
Molar Refractivity
79.1408
Polarizability
28.71237
Polar Surface Area
49.57
Rotatable Bonds
2
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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