Molecule

ID:51131

General Information
Structure
Molecular Formula
C₆H₁₃Cl₂N₃
Molecular Mass
198.09352
Exact Mass
197.04865279
Charge
0
InChI
InChI=1S/C6H11N3.2ClH/c1-9-5-3-6(8-9)2-4-7;;/h3,5H,2,4,7H2,1H3;2*1H
InChIKey
ZDGHWQCIIKIHNA-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccn(n1)C.Cl.Cl
Isomeric Smiles
n1n(ccc1CCN)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.14846
LogD (pH = 7.4)
-2.2575948
Log P
-0.15464106
Molar Refractivity
47.612
Polarizability
14.023233
Polar Surface Area
43.84
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