Molecule

ID:95053

General Information
Structure
MolImage
Molecular Formula
C₇HBrF₄O₂
Molecular Mass
272.9792528
Exact Mass
271.90960415
Charge
0
InChI
InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)
InChIKey
MTZLICDXLGQWJV-UHFFFAOYSA-N
Canonic Smiles
Fc1c(F)c(C(=O)O)c(c(c1Br)F)F
Isomeric Smiles
O=C(c1c(c(c(c(c1F)F)Br)F)F)O
Calculated Properties
JChem
Acid pKa
1.7999812
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.3350919
LogD (pH = 7.4)
-0.5554035
Log P
2.9703891
Molar Refractivity
41.8026
Polarizability
15.46741
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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