Molecule

ID:4547

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂F₃IN₂O₃
Molecular Mass
452.1670596
Exact Mass
451.98447491
Charge
0
InChI
InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1
InChIKey
BDLJJGJCIWWATJ-OOHURIHSSA-N
Canonic Smiles
OCCONC(=O)C1=CC=C([C@H](/C/1=N\c1ccc(cc1F)I)F)F
Isomeric Smiles
N(=C\1/C(=CC=C([C@H]1F)F)C(=O)NOCCO)\c1ccc(cc1F)I
Calculated Properties
JChem
Acid pKa
8.132755
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7729352
LogD (pH = 7.4)
2.7090075
Log P
2.7738323
Molar Refractivity
92.9914
Polarizability
33.702507
Polar Surface Area
70.92
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.71
LOG S
-4.46
Solubility (Water)
1.56e-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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