Molecule

ID:95377

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁BrClF₄NO₂
Molecular Mass
440.6146528
Exact Mass
438.95978116
Charge
0
InChI
InChI=1S/C16H11BrClF4NO2/c1-8(17)15(24)23-13-5-3-10(7-12(13)19)25-14-6-9(16(20,21)22)2-4-11(14)18/h2-8H,1H3,(H,23,24)
InChIKey
OUHVWJARTAQYHU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccc(cc1F)Oc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
N(c1c(cc(cc1)Oc1cc(ccc1Cl)C(F)(F)F)F)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
11.742216
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.6274414
LogD (pH = 7.4)
5.627423
Log P
5.627442
Molar Refractivity
90.3873
Polarizability
33.23821
Polar Surface Area
38.33
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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