Molecule

ID:9733

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO₂
Molecular Mass
181.57586
Exact Mass
180.99305605
Charge
0
InChI
InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChIKey
XHDJYQWGFIBCEP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)C(=O)C(=O)N2
Isomeric Smiles
C1(=O)c2c(NC1=O)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
8.912116
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2054286
LogD (pH = 7.4)
2.1930988
Log P
2.2055883
Molar Refractivity
45.2798
Polarizability
16.475355
Polar Surface Area
46.17
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
References
Bioactivity
Navigation