Molecule

ID:58890

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃
Molecular Mass
187.58044
Exact Mass
187.00362074
Charge
0
InChI
InChI=1S/C7H6ClNO3/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3H,1H3,(H,10,11)
InChIKey
BWEDPOXJDWAJGX-UHFFFAOYSA-N
Canonic Smiles
COc1nc(Cl)ccc1C(=O)O
Isomeric Smiles
c1(c(nc(cc1)Cl)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.44656
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.58537555
LogD (pH = 7.4)
-1.1775163
Log P
1.6741644
Molar Refractivity
43.8001
Polarizability
16.378218
Polar Surface Area
59.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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