Molecule

ID:83558

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₆INO₂
Molecular Mass
499.38391
Exact Mass
499.10082708
Charge
0
InChI
InChI=1S/C25H26NO2.HI/c1-26(2,3)22-16-13-20(14-17-22)15-18-24(27)23-11-7-8-12-25(23)28-19-21-9-5-4-6-10-21;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
InChIKey
MPJZKZRHXRIVHR-UHFFFAOYSA-M
Canonic Smiles
O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc(cc1)[N+](C)(C)C.[I-]
Isomeric Smiles
[N+](c1ccc(cc1)/C=C/C(=O)c1ccccc1OCc1ccccc1)(C)(C)C.[I-]
Calculated Properties
JChem
Acid pKa
16.268314
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5168314
LogD (pH = 7.4)
1.5168314
Log P
1.5168314
Molar Refractivity
127.5741
Polarizability
44.46003
Polar Surface Area
26.3
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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