Molecule

ID:37694

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₃
Molecular Mass
199.59114
Exact Mass
199.00362074
Charge
0
InChI
InChI=1S/C8H6ClNO3/c9-5-2-1-3-6(4-5)10-7(11)8(12)13/h1-4H,(H,10,11)(H,12,13)
InChIKey
OLUWLZIUJCVVRD-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)NC(=O)C(=O)O
Isomeric Smiles
C(=O)(C(=O)O)Nc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
2.2695386
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2856964
LogD (pH = 7.4)
-1.7443569
Log P
1.774595
Molar Refractivity
47.5207
Polarizability
17.723269
Polar Surface Area
66.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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