Molecule

ID:62239

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClF₃N₂O
Molecular Mass
346.7751296
Exact Mass
346.10597555
Charge
0
InChI
InChI=1S/C16H17F3N2O.ClH/c1-10-4-5-13-12(7-10)14(22)8-15(16(17,18)19)21(13)9-11-3-2-6-20-11;/h4-5,7-8,11,20H,2-3,6,9H2,1H3;1H
InChIKey
SFOVNCQLAOOKCH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(=O)cc(n2CC1CCCN1)C(F)(F)F.Cl
Isomeric Smiles
n1(c(cc(=O)c2c1ccc(c2)C)C(F)(F)F)CC1NCCC1.Cl
Calculated Properties
JChem
Acid pKa
10.219153
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.03805937
LogD (pH = 7.4)
0.15709572
Log P
2.6155345
Molar Refractivity
80.7509
Polarizability
28.904068
Polar Surface Area
32.34
Rotatable Bonds
3
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