Molecule

ID:36878

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂O
Molecular Mass
229.06274
Exact Mass
227.98571818
Charge
0
InChI
InChI=1S/C9H6Cl2N2O/c10-6-2-1-3-7(9(6)11)13-8(14)4-5-12/h1-3H,4H2,(H,13,14)
InChIKey
PAARTMNKZUCFOT-UHFFFAOYSA-N
Canonic Smiles
Clc1c(NC(=O)CC#N)cccc1Cl
Isomeric Smiles
c1(c(cccc1Cl)NC(=O)CC#N)Cl
Calculated Properties
JChem
Acid pKa
9.040032
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3690977
LogD (pH = 7.4)
2.3593965
Log P
2.3692229
Molar Refractivity
55.854
Polarizability
20.775337
Polar Surface Area
52.89
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