Molecule

ID:12620

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₂
Molecular Mass
283.32508
Exact Mass
283.1320768
Charge
0
InChI
InChI=1S/C16H17N3O2/c1-20-12-6-8-13(9-7-12)21-11-10-19-15-5-3-2-4-14(15)18-16(19)17/h2-9H,10-11H2,1H3,(H2,17,18)
InChIKey
SWTGVGMUAVYHSO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCCn1c(N)nc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)nc(n2CCOc1ccc(cc1)OC)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4352455
LogD (pH = 7.4)
2.2425056
Log P
2.8248825
Molar Refractivity
81.0543
Polarizability
32.1752
Polar Surface Area
62.3
Rotatable Bonds
5
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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