Molecule

ID:44243

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O
Molecular Mass
208.64426
Exact Mass
208.0403406
Charge
0
InChI
InChI=1S/C10H9ClN2O/c11-9-3-1-8(2-4-9)7-13-10(14)5-6-12/h1-4H,5,7H2,(H,13,14)
InChIKey
UKKHUKFEKBKULS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccc(cc1)Cl
Isomeric Smiles
N#CCC(=O)NCc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
8.263973
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4713703
LogD (pH = 7.4)
1.4191542
Log P
1.4720829
Molar Refractivity
54.1034
Polarizability
20.633074
Polar Surface Area
52.89
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