Molecule

ID:39985

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇ClF₃N₃O₂
Molecular Mass
351.7518896
Exact Mass
351.09613914
Charge
0
InChI
InChI=1S/C14H17ClF3N3O2/c15-11-7-10(14(16,17)18)8-20-12(11)21-4-1-9(2-5-21)13(23)19-3-6-22/h7-9,22H,1-6H2,(H,19,23)
InChIKey
XWXXCSFXJPWROR-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)NCCO)CC1
Calculated Properties
JChem
Acid pKa
13.623804
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7350789
LogD (pH = 7.4)
1.7396512
Log P
1.73971
Molar Refractivity
80.8148
Polarizability
29.64269
Polar Surface Area
65.46
Rotatable Bonds
5
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