Molecule

ID:122465

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂N₃
Molecular Mass
268.14184
Exact Mass
267.03300273
Charge
0
InChI
InChI=1S/C12H11Cl2N3/c13-7-1-2-8(9(14)5-7)11-12-10(3-4-15-11)16-6-17-12/h1-2,5-6,11,15H,3-4H2,(H,16,17)
InChIKey
QCZQZNFHJQAOJR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12C(c3c(cc(cc3)Cl)Cl)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.558861
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.81760067
LogD (pH = 7.4)
2.2472267
Log P
2.395167
Molar Refractivity
68.7625
Polarizability
26.73397
Polar Surface Area
40.71
Rotatable Bonds
1
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