Molecule

ID:40946

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClF₃NO₂
Molecular Mass
253.6055896
Exact Mass
253.01174081
Charge
0
InChI
InChI=1S/C9H7ClF3NO2/c1-16-8(15)3-7-6(10)2-5(4-14-7)9(11,12)13/h2,4H,3H2,1H3
InChIKey
KORSBDKODWUAHP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)CC(=O)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.594835
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.40692
LogD (pH = 7.4)
2.4069588
Log P
2.4069593
Molar Refractivity
50.3843
Polarizability
19.082052
Polar Surface Area
39.19
Rotatable Bonds
4
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