Molecule

ID:114779

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₃
Molecular Mass
188.5685
Exact Mass
187.99886971
Charge
0
InChI
InChI=1S/C6H5ClN2O3/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKey
LRXAWZXNFKVDRA-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c(n1)C(=O)O)Cl
Isomeric Smiles
c1(nc(ncc1Cl)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0538127
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1954981
LogD (pH = 7.4)
-2.2495933
Log P
1.2183281
Molar Refractivity
40.8205
Polarizability
15.566459
Polar Surface Area
72.31
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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