Molecule

ID:99850

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrF₄N
Molecular Mass
258.0109728
Exact Mass
256.94632401
Charge
0
InChI
InChI=1S/C7H4BrF4N/c8-3-1-4(7(10,11)12)6(13)5(9)2-3/h1-2H,13H2
InChIKey
FWIDRROZQFRPCM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(F)c(c(c1)C(F)(F)F)N
Isomeric Smiles
Nc1c(cc(cc1C(F)(F)F)Br)F
Calculated Properties
JChem
Acid pKa
15.502399
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.933621
LogD (pH = 7.4)
2.9336228
Log P
2.9336228
Molar Refractivity
44.5713
Polarizability
15.821509
Polar Surface Area
26.02
Rotatable Bonds
1
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