Molecule

ID:100496

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClFNO
Molecular Mass
197.5935032
Exact Mass
197.00436969
Charge
0
InChI
InChI=1S/C9H5ClFNO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2
InChIKey
VABHMTVOJXTKAU-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1c(F)cccc1Cl
Isomeric Smiles
Clc1c(c(ccc1)F)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
11.762166
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.227817
LogD (pH = 7.4)
2.2277985
Log P
2.2278173
Molar Refractivity
46.8054
Polarizability
17.41531
Polar Surface Area
40.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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