Molecule

ID:18748

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)11-3-1-2-4-12(11)18-10-7-14-5-8-17-9-6-14;/h1-4H,5-10H2,(H,15,16);1H
InChIKey
VXFWCXFHEDLKCB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1OCCN1CCOCC1.Cl
Isomeric Smiles
c1(C(=O)O)c(OCCN2CCOCC2)cccc1.Cl
Calculated Properties
JChem
Acid pKa
3.4828525
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2609848
LogD (pH = 7.4)
-1.8877838
Log P
-1.2489054
Molar Refractivity
66.871
Polarizability
25.897142
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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