Molecule

ID:30444

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-2-10(7-14)13-6-9-3-4-11-12(5-9)16-8-15-11/h3-5,10,13-14H,2,6-8H2,1H3
InChIKey
BAGYVQMSXHKUFC-UHFFFAOYSA-N
Canonic Smiles
CCC(NCc1ccc2c(c1)OCO2)CO
Isomeric Smiles
c12c(OCO1)ccc(c2)CNC(CO)CC
Calculated Properties
JChem
Acid pKa
15.120461
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.696865
LogD (pH = 7.4)
-0.34637684
Log P
1.4038235
Molar Refractivity
60.308
Polarizability
24.143473
Polar Surface Area
50.72
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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