Molecule

ID:48366

General Information
Structure
Molecular Formula
C₁₂H₁₀ClN₃
Molecular Mass
231.6809
Exact Mass
231.05632502
Charge
0
InChI
InChI=1S/C12H10ClN3/c13-11-7-12(15-8-14-11)16-6-5-9-3-1-2-4-10(9)16/h1-4,7-8H,5-6H2
InChIKey
RSEMHHFXNIKRQH-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)N1CCc2c1cccc2
Isomeric Smiles
N1(c2cc(ncn2)Cl)c2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1718285
LogD (pH = 7.4)
3.1719043
Log P
3.1719053
Molar Refractivity
65.5944
Polarizability
24.07758
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