Molecule

ID:60612

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClNO₂
Molecular Mass
223.6556
Exact Mass
223.04000625
Charge
0
InChI
InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10/h3-6,13H,2H2,1H3
InChIKey
BSEGLNNFMGYNDX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1Cl)cccc2
Isomeric Smiles
c1ccc2[nH]c(c(c2c1)Cl)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.237143
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9563315
LogD (pH = 7.4)
2.9557846
Log P
2.9563386
Molar Refractivity
58.6007
Polarizability
23.703787
Polar Surface Area
42.09
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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