Molecule

ID:95065

General Information
Structure
Molecular Formula
C₈H₇BrF₂O
Molecular Mass
237.0413864
Exact Mass
235.96483328
Charge
0
InChI
InChI=1S/C8H7BrF2O/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4,8H,5H2
InChIKey
IFNMJBFIRKAQBT-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)OC(F)F
Isomeric Smiles
O(c1ccc(cc1)CBr)C(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5150702
LogD (pH = 7.4)
3.5150702
Log P
3.5150702
Molar Refractivity
45.3805
Polarizability
17.162962
Polar Surface Area
9.23
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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