Molecule

ID:11674

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClNO₄
Molecular Mass
323.77142
Exact Mass
323.09243574
Charge
0
InChI
InChI=1S/C16H17NO4.ClH/c18-16(19)14-10-13(11-17-6-8-20-9-7-17)21-15(14)12-4-2-1-3-5-12;/h1-5,10H,6-9,11H2,(H,18,19);1H
InChIKey
UIMNJWRSWDFFKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(oc1c1ccccc1)CN1CCOCC1.Cl
Isomeric Smiles
c1c(c(oc1CN1CCOCC1)c1ccccc1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.020875
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.16197366
LogD (pH = 7.4)
-0.9621523
Log P
-0.16202033
Molar Refractivity
78.336
Polarizability
31.172857
Polar Surface Area
62.91
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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