Molecule

ID:40045

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClN₂O
Molecular Mass
206.62838
Exact Mass
206.02469053
Charge
0
InChI
InChI=1S/C10H7ClN2O/c11-9-8(6-14)12-10(13-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKey
CCXUATWKEDQRMP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nc([nH]c1Cl)c1ccccc1
Isomeric Smiles
n1c(c([nH]c1c1ccccc1)Cl)C=O
Calculated Properties
JChem
Acid pKa
7.848235
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.581614
LogD (pH = 7.4)
2.4718292
Log P
2.5856469
Molar Refractivity
65.1191
Polarizability
21.224474
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