Molecule

ID:69259

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClIN₃
Molecular Mass
279.46559
Exact Mass
278.90602279
Charge
0
InChI
InChI=1S/C6H3ClIN3/c7-5-4-3(1-2-9-5)10-11-6(4)8/h1-2H,(H,10,11)
InChIKey
PBVPGWHQJRFJQU-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc2c1c(I)n[nH]2
Isomeric Smiles
c1(c2c(ccn1)[nH]nc2I)Cl
Calculated Properties
JChem
Acid pKa
8.177846
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8625867
LogD (pH = 7.4)
1.7991544
Log P
1.8643892
Molar Refractivity
52.8529
Polarizability
21.044117
Polar Surface Area
41.57
Rotatable Bonds
0
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