Molecule

ID:83084

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃
Molecular Mass
233.69678
Exact Mass
233.07197508
Charge
0
InChI
InChI=1S/C12H12ClN3/c13-11-12(14-7-8-5-6-8)16-10-4-2-1-3-9(10)15-11/h1-4,8H,5-7H2,(H,14,16)
InChIKey
ZABZWMHQROARPT-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2ccccc2nc1NCC1CC1
Isomeric Smiles
n1c(c(nc2ccccc12)Cl)NCC1CC1
Calculated Properties
JChem
Acid pKa
17.434008
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9709558
LogD (pH = 7.4)
2.971111
Log P
2.9711132
Molar Refractivity
65.7658
Polarizability
25.771288
Polar Surface Area
37.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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