Molecule

ID:54816

General Information
Structure
Molecular Formula
C₁₇H₂₄Cl₂N₄O₂
Molecular Mass
387.30406
Exact Mass
386.12763139
Charge
0
InChI
InChI=1S/C17H22N4O2.2ClH/c1-4-21(5-2)10-11-22-16-12-14-17(19-18-16)23-15-9-7-6-8-13(15)20(14)3;;/h6-9,12H,4-5,10-11H2,1-3H3;2*1H
InChIKey
KNXJJBFMNGIONQ-UHFFFAOYSA-N
Canonic Smiles
CCN(CCOc1nnc2c(c1)N(C)c1c(O2)cccc1)CC.Cl.Cl
Isomeric Smiles
O(CCN(CC)CC)c1nnc2Oc3c(N(c2c1)C)cccc3.Cl.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.5275512
LogD (pH = 7.4)
1.0049304
Log P
2.729951
Molar Refractivity
91.9366
Polarizability
34.37864
Polar Surface Area
50.72
Rotatable Bonds
6
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