Molecule

ID:39007

General Information
Structure
Molecular Formula
C₂₀H₁₉I₄NO₆
Molecular Mass
876.98584
Exact Mass
876.73912933
Charge
0
InChI
InChI=1S/C20H19I4NO6/c1-20(2,3)31-19(29)25-15(18(27)28)6-9-4-13(23)17(14(24)5-9)30-10-7-11(21)16(26)12(22)8-10/h4-5,7-8,15,26H,6H2,1-3H3,(H,25,29)(H,27,28)/t15-/m1/s1
InChIKey
UFXHMKCFGLKNNF-OAHLLOKOSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O
Isomeric Smiles
c1(c(c(cc(c1)Oc1c(cc(cc1I)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)I)I)O)I
Calculated Properties
JChem
Acid pKa
2.3403718
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.471607
LogD (pH = 7.4)
3.6825674
Log P
7.482212
Molar Refractivity
151.661
Polarizability
60.00947
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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