Molecule

ID:14872

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClNO₄
Molecular Mass
299.75002
Exact Mass
299.09243574
Charge
0
InChI
InChI=1S/C14H17NO4.ClH/c1-17-12-6-10(7-13(18-2)14(12)16)8-15-9-11-4-3-5-19-11;/h3-7,15-16H,8-9H2,1-2H3;1H
InChIKey
XZHBUKWARGCBRI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CNCc2ccco2)cc(c1O)OC.Cl
Isomeric Smiles
c1cc(oc1)CNCc1cc(c(c(c1)OC)O)OC.Cl
Calculated Properties
JChem
Acid pKa
9.330494
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.31528655
LogD (pH = 7.4)
1.3188299
Log P
1.5492399
Molar Refractivity
71.2168
Polarizability
27.644592
Polar Surface Area
63.86
Rotatable Bonds
6
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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