Molecule

ID:72385

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrF₇NO
Molecular Mass
382.0722024
Exact Mass
380.95992339
Charge
0
InChI
InChI=1S/C11H7BrF7NO/c1-2-3(12)10(21)20-9-7(15)5(13)4(11(17,18)19)6(14)8(9)16/h3H,2H2,1H3,(H,20,21)
InChIKey
IYOZHYHUFADSTR-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1c(F)c(F)c(c(c1F)F)C(F)(F)F)Br
Isomeric Smiles
c1(c(c(c(c(c1F)F)NC(=O)C(Br)CC)F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.056119
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.4737267
LogD (pH = 7.4)
4.4728284
Log P
4.473738
Molar Refractivity
64.5149
Polarizability
22.911644
Polar Surface Area
29.1
Rotatable Bonds
4
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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