Molecule

ID:5591

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄F₂INO₄
Molecular Mass
461.1986364
Exact Mass
460.99356237
Charge
0
InChI
InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
InChIKey
ZMRRBWRMQPQQAN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F
Isomeric Smiles
Fc1cc(F)ccc1c1cc(c(c(c1)I)O)C(=O)NCCC(=O)OC
Calculated Properties
JChem
Acid pKa
6.8346524
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0969853
LogD (pH = 7.4)
3.4599583
Log P
4.116461
Molar Refractivity
96.4986
Polarizability
37.54257
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.39
LOG S
-4.62
Solubility (Water)
1.10e-02 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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