Molecule

ID:100397

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅ClF₃N₃
Molecular Mass
329.7479096
Exact Mass
329.09065984
Charge
0
InChI
InChI=1S/C15H15ClF3N3/c16-10-2-3-12-11(8-10)13(9-14(21-12)15(17,18)19)22-6-1-4-20-5-7-22/h2-3,8-9,20H,1,4-7H2
InChIKey
MVHUZKMYTQZJPU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCNCCC1
Isomeric Smiles
n1c(cc(c2c1ccc(c2)Cl)N1CCCNCC1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.43757245
LogD (pH = 7.4)
1.4408417
Log P
3.6307192
Molar Refractivity
80.4352
Polarizability
30.957273
Polar Surface Area
28.16
Rotatable Bonds
2
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