Molecule

ID:94245

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₄N
Molecular Mass
179.1149128
Exact Mass
179.03581205
Charge
0
InChI
InChI=1S/C7H5F4N/c8-4-2-1-3-5(12)6(4)7(9,10)11/h1-3H,12H2
InChIKey
SJMDWKFHBPDEQT-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1C(F)(F)F)F
Isomeric Smiles
FC(c1c(cccc1F)N)(F)F
Calculated Properties
JChem
Acid pKa
19.262047
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1648464
LogD (pH = 7.4)
2.16487
Log P
2.1648703
Molar Refractivity
36.9485
Polarizability
12.583971
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