Molecule

ID:5592

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂F₂INO₄
Molecular Mass
447.1720564
Exact Mass
446.97791231
Charge
0
InChI
InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)
InChIKey
YZQVXOZCPWWABX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F
Isomeric Smiles
O=C(O)CCNC(=O)c1cc(cc(c1O)I)c1c(F)cc(cc1)F
Calculated Properties
JChem
Acid pKa
3.035468
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.5210242
LogD (pH = 7.4)
-0.15566878
Log P
3.9705665
Molar Refractivity
91.7295
Polarizability
35.51325
Polar Surface Area
86.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.39
LOG S
-4.13
Solubility (Water)
3.31e-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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