Molecule

ID:36062

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₄
Molecular Mass
296.70632
Exact Mass
296.05638459
Charge
0
InChI
InChI=1S/C13H13ClN2O4/c1-19-7-3-4-8-9(5-7)15-12(13(18)20-2)11(8)16-10(17)6-14/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKey
YTFWOQWIPJQZJO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c2c(c1NC(=O)CCl)ccc(c2)OC
Isomeric Smiles
c1c(cc2[nH]c(c(c2c1)NC(=O)CCl)C(=O)OC)OC
Calculated Properties
JChem
Acid pKa
10.526839
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.262865
LogD (pH = 7.4)
2.2625787
Log P
2.262869
Molar Refractivity
75.1267
Polarizability
29.231623
Polar Surface Area
80.42
Rotatable Bonds
5
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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