Molecule

ID:19015

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₃
Molecular Mass
227.6443
Exact Mass
227.03492087
Charge
0
InChI
InChI=1S/C10H10ClNO3/c1-6(11)10(13)12-7-2-3-8-9(4-7)15-5-14-8/h2-4,6H,5H2,1H3,(H,12,13)
InChIKey
YTMODFCWNOUDOG-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccc2c(c1)OCO2
Isomeric Smiles
C(=O)(Nc1cc2c(OCO2)cc1)C(Cl)C
Calculated Properties
JChem
Acid pKa
13.370647
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9402977
LogD (pH = 7.4)
1.9402972
Log P
1.9402977
Molar Refractivity
55.935
Polarizability
21.423803
Polar Surface Area
47.56
Rotatable Bonds
2
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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