Molecule

ID:40693

General Information
Structure
Molecular Formula
C₁₇H₁₉N₃O
Molecular Mass
281.35226
Exact Mass
281.15281224
Charge
0
InChI
InChI=1S/C17H19N3O/c21-14-16-7-4-8-18-17(16)20-11-9-19(10-12-20)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2
InChIKey
BEBTWJZTZYJLQZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccnc1N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(N2CCN(Cc3ccccc3)CC2)c(C=O)cccn1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2877446
LogD (pH = 7.4)
2.6164105
Log P
2.7421699
Molar Refractivity
85.8899
Polarizability
32.070713
Polar Surface Area
36.44
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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