Molecule

ID:62091

General Information
Structure
Molecular Formula
C₁₁H₁₆ClN₃
Molecular Mass
225.71784
Exact Mass
225.10327521
Charge
0
InChI
InChI=1S/C11H16ClN3/c1-8-13-10(7-11(12)14-8)9-3-5-15(2)6-4-9/h7,9H,3-6H2,1-2H3
InChIKey
NPPHUMHZTRYDCT-UHFFFAOYSA-N
Canonic Smiles
CN1CCC(CC1)c1cc(Cl)nc(n1)C
Isomeric Smiles
n1c(cc(nc1C)C1CCN(CC1)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.86998034
LogD (pH = 7.4)
0.9097691
Log P
2.0372238
Molar Refractivity
63.5306
Polarizability
24.008284
Polar Surface Area
29.02
Rotatable Bonds
1
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