Molecule

ID:57309

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClNO₃
Molecular Mass
281.73474
Exact Mass
281.08187106
Charge
0
InChI
InChI=1S/C14H16ClNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)
InChIKey
CANPECYEYBATAJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1C(=O)O)Nc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(C1C(C(=O)O)CCCC1)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
4.1220946
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.758574
LogD (pH = 7.4)
0.06632756
Log P
3.1512475
Molar Refractivity
73.1679
Polarizability
27.955122
Polar Surface Area
66.4
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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