Molecule

ID:14185

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O
Molecular Mass
281.35226
Exact Mass
281.15281224
Charge
0
InChI
InChI=1S/C17H19N3O/c1-3-21-15-7-4-13(5-8-15)11-18-14-6-9-17-16(10-14)19-12-20(17)2/h4-10,12,18H,3,11H2,1-2H3
InChIKey
IFJIDNKDMZHYLE-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)CNc1ccc2c(c1)ncn2C
Isomeric Smiles
c12c(ccc(c1)NCc1ccc(cc1)OCC)n(cn2)C
Calculated Properties
JChem
Acid pKa
19.454924
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0117142
LogD (pH = 7.4)
2.7314517
Log P
2.879568
Molar Refractivity
85.8834
Polarizability
33.369102
Polar Surface Area
39.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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