Molecule

ID:44588

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃
Molecular Mass
197.66468
Exact Mass
197.07197508
Charge
0
InChI
InChI=1S/C9H12ClN3/c1-7-11-8(10)6-9(12-7)13-4-2-3-5-13/h6H,2-5H2,1H3
InChIKey
YIYFWZJPDQLOJK-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)C)N1CCCC1
Isomeric Smiles
c1(nc(nc(c1)Cl)C)N1CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6043706
LogD (pH = 7.4)
2.6160128
Log P
2.6161635
Molar Refractivity
55.4959
Polarizability
20.032402
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