Molecule

ID:27034

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₃
Molecular Mass
227.6443
Exact Mass
227.03492087
Charge
0
InChI
InChI=1S/C10H10ClNO3/c1-15-10(14)7-2-4-8(5-3-7)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13)
InChIKey
UMSMQBDWLGSKCP-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)C(=O)OC
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CCl)cc1)OC
Calculated Properties
JChem
Acid pKa
12.799957
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7517769
LogD (pH = 7.4)
1.7517753
Log P
1.7517769
Molar Refractivity
57.6995
Polarizability
21.529968
Polar Surface Area
55.4
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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