Molecule

ID:96152

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈ClF₃N₂O₂
Molecular Mass
340.6844296
Exact Mass
340.02263985
Charge
0
InChI
InChI=1S/C15H8ClF3N2O2/c16-13-12(11(6-8-21-13)15(17,18)19)14(22)23-10-3-1-9(2-4-10)5-7-20/h1-4,6,8H,5H2
InChIKey
ZZRUWDBGRQFVOO-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)OC(=O)c1c(Cl)nccc1C(F)(F)F
Isomeric Smiles
N#CCc1ccc(cc1)OC(=O)c1c(ccnc1Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.031789
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.814776
LogD (pH = 7.4)
3.8147762
Log P
3.8147762
Molar Refractivity
77.8307
Polarizability
28.342161
Polar Surface Area
62.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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