Molecule
ID:121348
General Information
Molecular Formula
C₂₀H₂₂IN₃O₂
Molecular Mass
463.31205
Exact Mass
463.07567496
Charge
0
InChI
InChI=1S/C20H22IN3O2/c1-19-8-23-10-20(2,18(19)25)11-24(9-19)17(23)14-6-12-4-5-13(26-3)7-15(12)22-16(14)21/h4-7,17H,8-11H2,1-3H3
InChIKey
JUCRCSZWNZCALB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(c(c2)C1N2CC3(CN1CC(C2)(C3=O)C)C)I
Isomeric Smiles
c1(C2N3CC4(C(=O)C(C3)(CN2C4)C)C)c(nc2c(c1)ccc(c2)OC)I
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.853943
LogD (pH = 7.4)
3.8769555
Log P
3.8772569
Molar Refractivity
108.4657
Polarizability
43.88005
Polar Surface Area
45.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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