Molecule

ID:40334

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₃
Molecular Mass
287.78722
Exact Mass
287.11892527
Charge
0
InChI
InChI=1S/C16H18ClN3/c17-16-7-6-14(12-18-16)13-19-8-10-20(11-9-19)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKey
PTUJECVYMIOYMK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)CN1CCN(CC1)c1ccccc1
Isomeric Smiles
N1(CCN(Cc2cnc(Cl)cc2)CC1)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0575151
LogD (pH = 7.4)
3.1843607
Log P
3.2594318
Molar Refractivity
84.8585
Polarizability
32.095554
Polar Surface Area
19.37
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