Molecule

ID:55875

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂N₃
Molecular Mass
274.18948
Exact Mass
273.07995292
Charge
0
InChI
InChI=1S/C12H15N3.2ClH/c1-8-4-5-9-11(7-8)15-12(14-9)10-3-2-6-13-10;;/h4-5,7,10,13H,2-3,6H2,1H3,(H,14,15);2*1H
InChIKey
ZRLJKCZRAZUINA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)nc([nH]2)C1CCCN1.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)C1NCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.67787
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.1041751
LogD (pH = 7.4)
0.18718293
Log P
2.0221944
Molar Refractivity
59.871
Polarizability
24.620855
Polar Surface Area
40.71
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