Molecule

ID:62062

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O₂
Molecular Mass
283.75392
Exact Mass
283.10875451
Charge
0
InChI
InChI=1S/C13H18ClN3O2/c1-9-15-11(6-12(14)16-9)10-4-3-5-17(7-10)13(18)8-19-2/h6,10H,3-5,7-8H2,1-2H3
InChIKey
GYSJIOXVIHECJD-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)N1CCCC(C1)c1cc(Cl)nc(n1)C
Isomeric Smiles
N1(C(=O)COC)CC(c2nc(nc(c2)Cl)C)CCC1
Calculated Properties
JChem
Acid pKa
19.831017
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2665771
LogD (pH = 7.4)
1.2666694
Log P
1.2666706
Molar Refractivity
74.1012
Polarizability
28.203045
Polar Surface Area
55.32
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