Molecule

ID:39041

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₃I₂NO₆
Molecular Mass
747.31566
Exact Mass
746.96148346
Charge
0
InChI
InChI=1S/C30H23I2NO6/c31-25-13-17(14-26(32)28(25)39-19-11-9-18(34)10-12-19)15-27(29(35)36)33-30(37)38-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-14,24,27,34H,15-16H2,(H,33,37)(H,35,36)/t27-/m0/s1
InChIKey
DMRGYPUWEVCSLL-MHZLTWQESA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(cc(cc1I)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I)Oc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
2.4561975
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.834849
LogD (pH = 7.4)
4.240886
Log P
7.756254
Molar Refractivity
164.1428
Polarizability
64.71896
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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