Molecule

ID:12653

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₂
Molecular Mass
308.80314
Exact Mass
308.1291556
Charge
0
InChI
InChI=1S/C16H20N2O2.ClH/c1-19-15-4-3-13(11-16(15)20-2)5-10-18-12-14-6-8-17-9-7-14;/h3-4,6-9,11,18H,5,10,12H2,1-2H3;1H
InChIKey
DMCSXPXFQXTOAP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCNCc2ccncc2)ccc1OC.Cl
Isomeric Smiles
c1c(c(cc(c1)CCNCc1ccncc1)OC)OC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1603343
LogD (pH = 7.4)
-0.055379637
Log P
2.011714
Molar Refractivity
79.4431
Polarizability
31.03389
Polar Surface Area
43.38
Rotatable Bonds
7
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