Molecule

ID:39042

General Information
Structure
MolImage
Molecular Formula
C₂₄H₁₉I₂NO₅
Molecular Mass
655.2203
Exact Mass
654.93526871
Charge
0
InChI
InChI=1S/C24H19I2NO5/c25-19-9-13(10-20(26)22(19)28)11-21(23(29)30)27-24(31)32-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18,21,28H,11-12H2,(H,27,31)(H,29,30)/t21-/m0/s1
InChIKey
IKNWCIROCRMKAY-NRFANRHFSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(cc(cc1I)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I)O
Calculated Properties
JChem
Acid pKa
2.5511098
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.4003968
LogD (pH = 7.4)
2.3724759
Log P
6.255967
Molar Refractivity
137.902
Polarizability
54.487064
Polar Surface Area
95.86
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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