Molecule

ID:23568

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c12-9-4-2-1-3-8(9)7-13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKey
NZLYKZUNHUYCRU-UHFFFAOYSA-N
Canonic Smiles
O=C(NCc1ccccc1Cl)CCC(=O)O
Isomeric Smiles
C(=O)(NCc1c(Cl)cccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0146704
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.1486348
LogD (pH = 7.4)
-1.8038273
Log P
1.3467683
Molar Refractivity
59.6733
Polarizability
23.196648
Polar Surface Area
66.4
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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