Molecule

ID:62375

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClF₃N₄O
Molecular Mass
320.6980896
Exact Mass
320.06517336
Charge
0
InChI
InChI=1S/C12H11F3N4O.ClH/c13-12(14,15)8-2-1-3-10(4-8)18-11(20)7-19-6-9(16)5-17-19;/h1-6H,7,16H2,(H,18,20);1H
InChIKey
CEZNIUFUNGRBEH-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1ncc(c1)N)Nc1cccc(c1)C(F)(F)F.Cl
Isomeric Smiles
n1(ncc(c1)N)CC(=O)Nc1cc(C(F)(F)F)ccc1.Cl
Calculated Properties
JChem
Acid pKa
13.054357
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3622811
LogD (pH = 7.4)
1.3623123
Log P
1.3623136
Molar Refractivity
79.9974
Polarizability
23.981468
Polar Surface Area
72.94
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