Molecule

ID:39082

General Information
Structure
Molecular Formula
C₂₄H₂₀INO₄
Molecular Mass
513.32437
Exact Mass
513.04370613
Charge
0
InChI
InChI=1S/C24H20INO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
InChIKey
LXOXXTQKKRJNNB-JOCHJYFZSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)I)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I
Calculated Properties
JChem
Acid pKa
3.167656
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3229718
LogD (pH = 7.4)
2.1796272
Log P
5.630588
Molar Refractivity
122.5586
Polarizability
48.57136
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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