Molecule

ID:68152

General Information
Structure
Molecular Formula
C₈H₄ClNO₂
Molecular Mass
181.57586
Exact Mass
180.99305605
Charge
0
InChI
InChI=1S/C8H4ClNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
InChIKey
RVXLBLSGEPQBIO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)NC(=O)C2=O
Isomeric Smiles
N1C(=O)C(=O)c2ccc(cc12)Cl
Calculated Properties
JChem
Acid pKa
8.816681
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2053893
LogD (pH = 7.4)
2.1900892
Log P
2.2055883
Molar Refractivity
45.2798
Polarizability
16.48314
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
暂无数据
点击上传数据
References
Bioactivity
Navigation