Molecule

ID:84171

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂Cl₂INO₂
Molecular Mass
494.19395
Exact Mass
493.00723231
Charge
0
InChI
InChI=1S/C19H22Cl2NO2.HI/c1-22(11-14-4-5-16(20)10-17(14)21)7-6-13-8-18(23-2)19(24-3)9-15(13)12-22;/h4-5,8-10H,6-7,11-12H2,1-3H3;1H/q+1;/p-1
InChIKey
AGYJPEPDNQEYHH-UHFFFAOYSA-M
Canonic Smiles
COc1cc2C[N+](C)(CCc2cc1OC)Cc1ccc(cc1Cl)Cl.[I-]
Isomeric Smiles
[N+]1(Cc2c(cc(cc2)Cl)Cl)(Cc2c(cc(c(c2)OC)OC)CC1)C.[I-]
Calculated Properties
JChem
Acid pKa
16.367981
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.4094144
LogD (pH = 7.4)
0.4094144
Log P
0.4094144
Molar Refractivity
110.9725
Polarizability
38.54851
Polar Surface Area
18.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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