Molecule

ID:20642

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrF₂NO
Molecular Mass
300.0988264
Exact Mass
298.97573232
Charge
0
InChI
InChI=1S/C12H8BrF2NO/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6H,16H2
InChIKey
XSEVZGAEUROJHC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1ccc(c(c1)F)F
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1cc(c(cc1)F)F
Calculated Properties
JChem
Acid pKa
19.974764
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6986105
LogD (pH = 7.4)
3.6987617
Log P
3.6987636
Molar Refractivity
65.0548
Polarizability
24.119448
Polar Surface Area
35.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation