Molecule

ID:30067

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₂
Molecular Mass
183.59174
Exact Mass
183.00870612
Charge
0
InChI
InChI=1S/C8H6ClNO2/c9-5-1-2-6-7(3-5)12-8(11)4-10-6/h1-3,10H,4H2
InChIKey
FHVJPZQFICYBGZ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2OC(=O)CNc2cc1
Isomeric Smiles
O1c2c(NCC1=O)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
12.9089365
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3586586
LogD (pH = 7.4)
1.3586574
Log P
1.3586587
Molar Refractivity
45.6299
Polarizability
17.092258
Polar Surface Area
38.33
Rotatable Bonds
0
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