Molecule

ID:51165

General Information
Structure
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12)
InChIKey
RGALXXOVJMEHOD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1c[nH]c2c1cccn2
Isomeric Smiles
c1(c[nH]c2c1cccn2)C(=O)CCl
Calculated Properties
JChem
Acid pKa
12.558305
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3095554
LogD (pH = 7.4)
1.3166937
Log P
1.3167888
Molar Refractivity
50.0962
Polarizability
19.547182
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