Molecule

ID:4358

General Information
Structure
Molecular Formula
C₁₅H₁₆I₃NO₃
Molecular Mass
639.00585
Exact Mass
638.82643738
Charge
0
InChI
InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+
InChIKey
CWRBDUIQDIHWJZ-SOFGYWHQSA-N
Canonic Smiles
CCCC(=O)Nc1c(I)cc(c(c1I)/C=C(/C(=O)O)\CC)I
Isomeric Smiles
Ic1c(NC(=O)CCC)c(I)cc(I)c1/C=C(\CC)/C(=O)O
Calculated Properties
JChem
Acid pKa
2.3722718
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1628475
LogD (pH = 7.4)
2.6299486
Log P
6.1458535
Molar Refractivity
116.1964
Polarizability
44.46173
Polar Surface Area
66.4
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.1
LOG S
-5.44
Solubility (Water)
2.30e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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