Molecule

ID:17485

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c12-7-11(14)13-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6H,1,4-5,7H2,(H,13,14)
InChIKey
GJQLWCAWMVXADU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc2c(c1)OCCCO2
Isomeric Smiles
c12c(ccc(c1)NC(=O)CCl)OCCCO2
Calculated Properties
JChem
Acid pKa
13.571154
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3213923
LogD (pH = 7.4)
1.3213919
Log P
1.3213923
Molar Refractivity
61.497
Polarizability
23.250418
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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