Molecule

ID:50024

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClF₃N₂O
Molecular Mass
302.6795096
Exact Mass
302.04337529
Charge
0
InChI
InChI=1S/C13H10ClF3N2O/c1-20-10-4-2-9(3-5-10)19-12-11(14)6-8(7-18-12)13(15,16)17/h2-7H,1H3,(H,18,19)
InChIKey
ZVXVDTMDSHMUIX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
C(c1cc(c(nc1)Nc1ccc(cc1)OC)Cl)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.848986
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.11373
LogD (pH = 7.4)
4.114173
Log P
4.1141787
Molar Refractivity
69.9425
Polarizability
25.765562
Polar Surface Area
34.15
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