Molecule

ID:16452

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₄
Molecular Mass
253.63852
Exact Mass
253.01418542
Charge
0
InChI
InChI=1S/C11H8ClNO4/c12-8-2-1-6(5-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)
InChIKey
VNFPUIQFBSACFO-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(=O)N1c1ccc(c(c1)C(=O)O)Cl
Isomeric Smiles
c1(N2C(=O)CCC2=O)cc(c(cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8806093
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4202628
LogD (pH = 7.4)
-2.337372
Log P
1.1497905
Molar Refractivity
59.0167
Polarizability
22.615873
Polar Surface Area
74.68
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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