Molecule

ID:80760

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClNO₃
Molecular Mass
281.73474
Exact Mass
281.08187106
Charge
0
InChI
InChI=1S/C14H16ClNO3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKey
WVIBCUKTQAQPKH-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C1CCCN(C1)C(=O)OCc1ccccc1
Isomeric Smiles
N1(C(=O)OCc2ccccc2)CC(C(=O)Cl)CCC1
Calculated Properties
JChem
Acid pKa
19.574404
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5231757
LogD (pH = 7.4)
2.5231757
Log P
2.5231757
Molar Refractivity
72.5819
Polarizability
28.201105
Polar Surface Area
46.61
Rotatable Bonds
4
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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