Molecule

ID:93586

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrF₇N₂O
Molecular Mass
371.0495624
Exact Mass
369.95517236
Charge
0
InChI
InChI=1S/C9H6BrF7N2O/c1-3-5(10)6(18-19(3)4(2)20)7(11,12)8(13,14)9(15,16)17/h1-2H3
InChIKey
QOFOCRYYXCZUDF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(c(c1C)Br)C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
n1(C(=O)C)c(c(Br)c(n1)C(C(C(F)(F)F)(F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
19.076973
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2305372
LogD (pH = 7.4)
3.2305372
Log P
3.2305372
Molar Refractivity
56.7259
Polarizability
20.927876
Polar Surface Area
34.89
Rotatable Bonds
3
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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