Molecule

ID:40024

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₃
Molecular Mass
259.72922
Exact Mass
259.09752112
Charge
0
InChI
InChI=1S/C12H17NO3.ClH/c1-13-11-8(6-14)7-16-12-9(11)4-3-5-10(12)15-2;/h3-5,8,11,13-14H,6-7H2,1-2H3;1H
InChIKey
GLLPWFRWGJVUKI-UHFFFAOYSA-N
Canonic Smiles
CNC1C(CO)COc2c1cccc2OC.Cl
Isomeric Smiles
c12c(OCC(C1NC)CO)c(OC)ccc2.Cl
Calculated Properties
JChem
Acid pKa
15.337257
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4684646
LogD (pH = 7.4)
-0.8790908
Log P
0.46817806
Molar Refractivity
60.7833
Polarizability
24.146158
Polar Surface Area
50.72
Rotatable Bonds
3
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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