Molecule

ID:25136

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O₃
Molecular Mass
240.64306
Exact Mass
240.03016984
Charge
0
InChI
InChI=1S/C10H9ClN2O3/c11-6-1-2-7-8(3-6)13-9(12-7)4-16-5-10(14)15/h1-3H,4-5H2,(H,12,13)(H,14,15)
InChIKey
QLDIWZGKHFMSHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCc1nc2c([nH]1)ccc(c2)Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)Cl)COCC(=O)O
Calculated Properties
JChem
Acid pKa
3.456806
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6572729
LogD (pH = 7.4)
-2.0561461
Log P
0.14594203
Molar Refractivity
56.752
Polarizability
23.287703
Polar Surface Area
75.21
Rotatable Bonds
4
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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