Molecule

ID:41918

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇N₃O₂
Molecular Mass
341.44728
Exact Mass
341.21032712
Charge
0
InChI
InChI=1S/C20H27N3O2/c1-4-16-17(5-2)22-19-13-15(7-8-18(19)21-16)23-11-9-14(10-12-23)20(24)25-6-3/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKey
JURZCLGBTSTISK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1ccc2c(c1)nc(c(n2)CC)CC
Isomeric Smiles
n1c2cc(N3CCC(C(=O)OCC)CC3)ccc2nc(c1CC)CC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6089134
LogD (pH = 7.4)
3.6462495
Log P
3.6467469
Molar Refractivity
98.2154
Polarizability
39.170372
Polar Surface Area
55.32
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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