Molecule

ID:36845

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O
Molecular Mass
319.40024
Exact Mass
319.16846231
Charge
0
InChI
InChI=1S/C20H21N3O/c21-12-11-19(24)22-13-15-23(16-14-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11,13-16H2
InChIKey
SGVXWYLWBLENCP-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
Isomeric Smiles
c1ccc(C(c2ccccc2)N2CCN(C(=O)CC#N)CC2)cc1
Calculated Properties
JChem
Acid pKa
8.451226
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1941389
LogD (pH = 7.4)
2.5325081
Log P
2.5428188
Molar Refractivity
94.5282
Polarizability
36.508152
Polar Surface Area
47.34
Rotatable Bonds
4
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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