Molecule

ID:15802

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₄
Molecular Mass
287.73932
Exact Mass
287.09243574
Charge
0
InChI
InChI=1S/C13H17NO4.ClH/c15-13(16)10-18-12-4-2-1-3-11(12)9-14-5-7-17-8-6-14;/h1-4H,5-10H2,(H,15,16);1H
InChIKey
XXXSMWKCUGLQPR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1CN1CCOCC1.Cl
Isomeric Smiles
C(c1c(cccc1)OCC(=O)O)N1CCOCC1.Cl
Calculated Properties
JChem
Acid pKa
3.532979
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5302117
LogD (pH = 7.4)
-2.2268271
Log P
-1.5096478
Molar Refractivity
66.223
Polarizability
25.918962
Polar Surface Area
59.0
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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