Molecule

ID:79978

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆INO₅
Molecular Mass
511.35001
Exact Mass
511.08557094
Charge
0
InChI
InChI=1S/C22H26NO5.HI/c1-23(2)8-7-15-10-20-21(28-13-27-20)11-16(15)18(24)9-14-5-6-19(25-3)22(26-4)17(14)12-23;/h5-6,10-11H,7-9,12-13H2,1-4H3;1H/q+1;/p-1
InChIKey
ZSBBTXWRJNFIAE-UHFFFAOYSA-M
Canonic Smiles
COc1c(OC)ccc2c1C[N+](C)(C)CCc1c(C(=O)C2)cc2c(c1)OCO2.[I-]
Isomeric Smiles
[N+]1(Cc2c(ccc(c2OC)OC)CC(=O)c2c(cc3c(c2)OCO3)CC1)(C)C.[I-]
Calculated Properties
JChem
Acid pKa
15.349466
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-1.5079273
LogD (pH = 7.4)
-1.5079273
Log P
-1.5079273
Molar Refractivity
117.6419
Polarizability
41.015396
Polar Surface Area
53.99
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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