Molecule

ID:31682

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀ClNO₄
Molecular Mass
301.7659
Exact Mass
301.10808581
Charge
0
InChI
InChI=1S/C14H19NO4.ClH/c1-2-7-19-13-4-3-11(10-12(13)14(16)17)15-5-8-18-9-6-15;/h3-4,10H,2,5-9H2,1H3,(H,16,17);1H
InChIKey
ZXHIIFBSJAPRHZ-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1C(=O)O)N1CCOCC1.Cl
Isomeric Smiles
c1(cc(N2CCOCC2)ccc1OCCC)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.378839
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0901546
LogD (pH = 7.4)
-0.6627558
Log P
2.242031
Molar Refractivity
72.5531
Polarizability
27.354704
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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