Molecule

ID:27030

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₃
Molecular Mass
243.68676
Exact Mass
243.06622099
Charge
0
InChI
InChI=1S/C11H14ClNO3/c1-15-9-4-3-8(5-10(9)16-2)7-13-11(14)6-12/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKey
CETPWRGZGWGPSV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCc1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(ccc(c1)CNC(=O)CCl)OC)OC
Calculated Properties
JChem
Acid pKa
12.662519
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1398621
LogD (pH = 7.4)
1.13986
Log P
1.1398622
Molar Refractivity
61.6548
Polarizability
23.970469
Polar Surface Area
47.56
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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