Molecule

ID:43807

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅ClF₃NO
Molecular Mass
247.6010096
Exact Mass
247.00117613
Charge
0
InChI
InChI=1S/C10H5ClF3NO/c11-7-4-5(10(12,13)14)3-6-8(16)1-2-15-9(6)7/h1-4H,(H,15,16)
InChIKey
XGNFVJUPOHMFJV-UHFFFAOYSA-N
Canonic Smiles
O=c1cc[nH]c2c1cc(cc2Cl)C(F)(F)F
Isomeric Smiles
c12c(c(cc(C(F)(F)F)c1)Cl)[nH]ccc2=O
Calculated Properties
JChem
Acid pKa
10.244343
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4318156
LogD (pH = 7.4)
3.431233
Log P
3.431823
Molar Refractivity
55.7972
Polarizability
19.27047
Polar Surface Area
29.1
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