Molecule

ID:114530

General Information
Structure
Molecular Formula
C₁₀H₉ClN₄
Molecular Mass
220.65826
Exact Mass
220.05157399
Charge
0
InChI
InChI=1S/C10H9ClN4/c11-9-3-4-10(15-14-9)13-7-8-2-1-5-12-6-8/h1-6H,7H2,(H,13,15)
InChIKey
BTCAKSHTZNVLKP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)NCc1cccnc1
Isomeric Smiles
n1nc(Cl)ccc1NCc1cnccc1
Calculated Properties
JChem
Acid pKa
17.231874
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1012101
LogD (pH = 7.4)
1.1730438
Log P
1.1740617
Molar Refractivity
62.5935
Polarizability
22.17067
Polar Surface Area
50.7
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