Molecule

ID:100555

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClF₄N₂
Molecular Mass
228.5746128
Exact Mass
228.00773873
Charge
0
InChI
InChI=1S/C7H5ClF4N2/c8-4-1-3(7(10,11)12)2-5(9)6(4)14-13/h1-2,14H,13H2
InChIKey
LDEAIXDNMCHKOF-UHFFFAOYSA-N
Canonic Smiles
NNc1c(F)cc(cc1Cl)C(F)(F)F
Isomeric Smiles
Fc1c(c(cc(c1)C(F)(F)F)Cl)NN
Calculated Properties
JChem
Acid pKa
14.046495
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9364092
LogD (pH = 7.4)
2.9875133
Log P
2.9894836
Molar Refractivity
46.7596
Polarizability
16.021355
Polar Surface Area
38.05
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