Molecule
ID:121351
General Information
Molecular Formula
C₂₀H₂₄IN₃O₂
Molecular Mass
465.32793
Exact Mass
465.09132502
Charge
0
InChI
InChI=1S/C20H24IN3O2/c1-19-8-23-10-20(2,18(19)25)11-24(9-19)17(23)14-7-12-6-13(26-3)4-5-15(12)22-16(14)21/h4-7,17-18,25H,8-11H2,1-3H3
InChIKey
GLVSWAACXCHTBX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(c(n2)I)C1N2CC3(CN1CC(C2)(C3O)C)C
Isomeric Smiles
c1(C2N3CC4(C(C(C3)(CN2C4)C)O)C)c(nc2c(c1)cc(cc2)OC)I
Calculated Properties
JChem
Acid pKa
14.169678
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.9374323
LogD (pH = 7.4)
2.957441
Log P
2.9577024
Molar Refractivity
109.0822
Polarizability
44.420765
Polar Surface Area
48.83
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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