Molecule

ID:7313

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₄N
Molecular Mass
203.1363128
Exact Mass
203.03581205
Charge
0
InChI
InChI=1S/C9H5F4N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2
InChIKey
ZWNJWEIQLXEBAM-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)C(F)(F)F)F
Isomeric Smiles
C(#N)Cc1cc(c(cc1)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.396152
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6894934
LogD (pH = 7.4)
2.689493
Log P
2.6894934
Molar Refractivity
42.535
Polarizability
14.910091
Polar Surface Area
23.79
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