Molecule

ID:99931

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrFNO
Molecular Mass
246.0762632
Exact Mass
244.98515413
Charge
0
InChI
InChI=1S/C9H9BrFNO/c1-2-12-9(13)7-5-6(11)3-4-8(7)10/h3-5H,2H2,1H3,(H,12,13)
InChIKey
KLALFQDFOJUXEX-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1cc(F)ccc1Br
Isomeric Smiles
Brc1c(cc(cc1)F)C(=O)NCC
Calculated Properties
JChem
Acid pKa
13.033099
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3158245
LogD (pH = 7.4)
2.3158238
Log P
2.3158247
Molar Refractivity
52.6209
Polarizability
19.5034
Polar Surface Area
29.1
Rotatable Bonds
2
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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