Molecule

ID:39100

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₁I₄NO₆
Molecular Mass
999.10872
Exact Mass
998.7547794
Charge
0
InChI
InChI=1S/C30H21I4NO6/c31-22-12-16(13-23(32)27(22)36)41-28-24(33)9-15(10-25(28)34)11-26(29(37)38)35-30(39)40-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12-13,21,26,36H,11,14H2,(H,35,39)(H,37,38)/t26-/m1/s1
InChIKey
XWGNSLHQIJXLGJ-AREMUKBSSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(c(cc(c1)Oc1c(cc(cc1I)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I)I)O)I
Calculated Properties
JChem
Acid pKa
2.4189887
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
6.6600366
LogD (pH = 7.4)
5.816963
Log P
9.614143
Molar Refractivity
190.8678
Polarizability
75.44971
Polar Surface Area
105.09
Rotatable Bonds
9
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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