Molecule

ID:113218

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₃
Molecular Mass
227.6443
Exact Mass
227.03492087
Charge
0
InChI
InChI=1S/C10H10ClNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey
GWHPLVIIGOTUJS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1Cl)CCC(=O)O
Isomeric Smiles
N(C(=O)CCC(=O)O)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.8738332
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.008937614
LogD (pH = 7.4)
-1.5870516
Log P
1.6398636
Molar Refractivity
56.6191
Polarizability
21.373756
Polar Surface Area
66.4
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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