Molecule

ID:12622

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O
Molecular Mass
281.35226
Exact Mass
281.15281224
Charge
0
InChI
InChI=1S/C17H19N3O/c1-12-19-16-10-14(6-9-17(16)20(12)2)18-11-13-4-7-15(21-3)8-5-13/h4-10,18H,11H2,1-3H3
InChIKey
JXCZXKMJBLPFEY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNc1ccc2c(c1)nc(n2C)C
Isomeric Smiles
c1(cc2c(cc1)n(c(n2)C)C)NCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
19.456106
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2908455
LogD (pH = 7.4)
2.2403705
Log P
2.6458247
Molar Refractivity
85.5755
Polarizability
33.286697
Polar Surface Area
39.08
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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