Molecule

ID:41180

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₂
Molecular Mass
183.59174
Exact Mass
183.00870612
Charge
0
InChI
InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKey
OBPIPKQQNRACHV-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2NC(=O)COc2cc1
Isomeric Smiles
N1c2c(OCC1=O)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
11.468802
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3586582
LogD (pH = 7.4)
1.3586234
Log P
1.3586587
Molar Refractivity
45.6299
Polarizability
17.085852
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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