Molecule

ID:101887

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₄
Molecular Mass
269.68098
Exact Mass
269.04548555
Charge
0
InChI
InChI=1S/C12H12ClNO4/c1-3-17-11(16)12(2)10(15)14-8-5-4-7(13)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,14,15)
InChIKey
PCIDRIIRYWWGPG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(C)Oc2cc(Cl)ccc2NC1=O
Isomeric Smiles
C1(C(=O)Nc2c(O1)cc(cc2)Cl)(C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
11.17578
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2884436
LogD (pH = 7.4)
2.2883754
Log P
2.2884445
Molar Refractivity
65.841
Polarizability
25.2704
Polar Surface Area
64.63
Rotatable Bonds
3
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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