Molecule

ID:66056

General Information
Structure
MolImage
Molecular Formula
C₉H₅Cl₃N₂O
Molecular Mass
263.5078
Exact Mass
261.94674583
Charge
0
InChI
InChI=1S/C9H5Cl3N2O/c10-9(11,12)7(15)6-4-14-8-5(6)2-1-3-13-8/h1-4H,(H,13,14)
InChIKey
PUVWKOWEOBZQCT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1c[nH]c2c1cccn2
Isomeric Smiles
c1(C(=O)C(Cl)(Cl)Cl)c[nH]c2c1cccn2
Calculated Properties
JChem
Acid pKa
12.145111
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5256298
LogD (pH = 7.4)
2.5317466
Log P
2.5318334
Molar Refractivity
60.8576
Polarizability
23.35463
Polar Surface Area
45.75
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