Molecule
ID:57706
General Information
Molecular Formula
C₁₀H₈ClNO₄
Molecular Mass
241.62782
Exact Mass
241.01418542
Charge
0
InChI
InChI=1S/C10H8ClNO4/c11-6-1-2-8-7(5-6)12(10(15)16-8)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey
ODWSXTKSQNMMMQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(=O)oc2c1cc(Cl)cc2
Isomeric Smiles
n1(c(=O)oc2c1cc(cc2)Cl)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3976355
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5751027
LogD (pH = 7.4)
-1.888779
Log P
1.5147334
Molar Refractivity
54.9689
Polarizability
21.389637
Polar Surface Area
66.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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