Molecule
ID:38820
General Information
Molecular Formula
C₂₂H₁₆INO₄
Molecular Mass
485.27121
Exact Mass
485.012406
Charge
0
InChI
InChI=1S/C22H16INO4/c23-13-9-10-20(18(11-13)21(25)26)24-22(27)28-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19H,12H2,(H,24,27)(H,25,26)
InChIKey
ROLACDNYVXPHFY-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1C(=O)O)I)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)I)C(=O)O
Calculated Properties
JChem
Acid pKa
3.066249
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.2008297
LogD (pH = 7.4)
2.136485
Log P
5.6026654
Molar Refractivity
116.1757
Polarizability
44.87356
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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