Molecule

ID:43240

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O
Molecular Mass
221.64302
Exact Mass
221.03558957
Charge
0
InChI
InChI=1S/C10H8ClN3O/c11-9-3-1-8(2-4-9)5-14-6-10(7-15)12-13-14/h1-4,6-7H,5H2
InChIKey
MOLDCHBHDUZNPS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nnn(c1)Cc1ccc(cc1)Cl
Isomeric Smiles
n1nc(cn1Cc1ccc(Cl)cc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.735793
LogD (pH = 7.4)
2.7357934
Log P
2.7357934
Molar Refractivity
68.9346
Polarizability
21.425621
Polar Surface Area
47.78
Rotatable Bonds
3
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