Molecule

ID:61479

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀ClF₃N₄O
Molecular Mass
364.7937096
Exact Mass
364.12777362
Charge
0
InChI
InChI=1S/C15H17F3N4.ClH.H2O/c16-15(17,18)13-2-1-11-12(22-13)5-8-20-14(11)21-9-10-3-6-19-7-4-10;;/h1-2,5,8,10,19H,3-4,6-7,9H2,(H,20,21);1H;1H2
InChIKey
RVAFFCBXKSLMDS-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc2c(n1)ccnc2NCC1CCNCC1)(F)F.O.Cl
Isomeric Smiles
c1(ccc2c(n1)ccnc2NCC1CCNCC1)C(F)(F)F.Cl.O
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.273657
LogD (pH = 7.4)
-0.4324642
Log P
2.3485215
Molar Refractivity
78.9058
Polarizability
30.00822
Polar Surface Area
49.84
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