Molecule

ID:118643

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃
Molecular Mass
243.6916
Exact Mass
243.05632502
Charge
0
InChI
InChI=1S/C13H10ClN3/c14-10-6-4-9(5-7-10)12-13(15)17-8-2-1-3-11(17)16-12/h1-8H,15H2
InChIKey
JBULXFBOAPDPFC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nc2n(c1N)cccc2
Isomeric Smiles
n12c(c(nc1cccc2)c1ccc(cc1)Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.417355
LogD (pH = 7.4)
2.5121305
Log P
2.6570349
Molar Refractivity
69.4591
Polarizability
27.238842
Polar Surface Area
43.32
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