Molecule

ID:57790

General Information
Structure
Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c1-8-2-4-9(5-3-8)13-10(14)11(15)16-7-6-12/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
YDRDUAARRDZMQB-UHFFFAOYSA-N
Canonic Smiles
ClCCOC(=O)C(=O)Nc1ccc(cc1)C
Isomeric Smiles
C(=O)(C(=O)OCCCl)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.90691
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7276874
LogD (pH = 7.4)
2.7275605
Log P
2.727689
Molar Refractivity
61.8695
Polarizability
23.307905
Polar Surface Area
55.4
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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