Molecule

ID:99172

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀Br₂F₃NO₄
Molecular Mass
449.0153096
Exact Mass
446.89286647
Charge
0
InChI
InChI=1S/C12H10Br2F3NO4/c1-22-10(20)8(18-11(21)12(15,16)17)4-5-2-6(13)9(19)7(14)3-5/h2-3,8,19H,4H2,1H3,(H,18,21)
InChIKey
UXZAEOXFCAKKTD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(Cc1cc(Br)c(c(c1)Br)O)NC(=O)C(F)(F)F
Isomeric Smiles
N(C(=O)C(F)(F)F)C(Cc1cc(c(c(c1)Br)O)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
3.9210813
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5303364
LogD (pH = 7.4)
1.9106472
Log P
3.4086242
Molar Refractivity
77.5659
Polarizability
29.871124
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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