Molecule

ID:43820

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClIN₂
Molecular Mass
278.47753
Exact Mass
277.91077382
Charge
0
InChI
InChI=1S/C7H4ClIN2/c8-7-5(9)6-4(3-11-7)1-2-10-6/h1-3,10H
InChIKey
KBQWSFZIEJULAZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(c1I)[nH]cc2
Isomeric Smiles
c1(c2c(cnc1Cl)cc[nH]2)I
Calculated Properties
JChem
Acid pKa
13.614626
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6064692
LogD (pH = 7.4)
2.6074884
Log P
2.6075017
Molar Refractivity
54.2162
Polarizability
21.765106
Polar Surface Area
28.68
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