Molecule

ID:42883

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃
Molecular Mass
233.69678
Exact Mass
233.07197508
Charge
0
InChI
InChI=1S/C12H12ClN3/c1-16(2)11-8-10(13)14-12(15-11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
RWXVEFVRLTUGHU-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(nc(c1)N(C)C)c1ccccc1
Isomeric Smiles
n1c(nc(cc1N(C)C)Cl)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.08224
LogD (pH = 7.4)
4.084402
Log P
4.0844293
Molar Refractivity
78.7416
Polarizability
25.564312
Polar Surface Area
29.02
Rotatable Bonds
2
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