Molecule

ID:38952

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁I₂NO₆
Molecular Mass
625.19278
Exact Mass
624.9458334
Charge
0
InChI
InChI=1S/C20H21I2NO6/c1-20(2,3)29-19(27)23-16(18(25)26)10-11-8-14(21)17(15(22)9-11)28-13-6-4-12(24)5-7-13/h4-9,16,24H,10H2,1-3H3,(H,23,27)(H,25,26)/t16-/m0/s1
InChIKey
GITVZOAWZWYUTL-INIZCTEOSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O
Isomeric Smiles
c1(c(cc(cc1I)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)I)Oc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
2.386264
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.6513429
LogD (pH = 7.4)
2.1065512
Log P
5.6243234
Molar Refractivity
124.936
Polarizability
49.013367
Polar Surface Area
105.09
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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