Molecule

ID:13149

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-9-10(7-11(16-9)12(14)15)8-13-5-3-2-4-6-13/h7H,2-6,8H2,1H3,(H,14,15)
InChIKey
JTYSYYIVQNSMAN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(c(o1)C)CN1CCCCC1
Isomeric Smiles
c1c(c(oc1C(=O)O)C)CN1CCCCC1
Calculated Properties
JChem
Acid pKa
2.6996803
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0484419
LogD (pH = 7.4)
-1.0714306
Log P
-1.0487252
Molar Refractivity
61.5395
Polarizability
23.159317
Polar Surface Area
53.68
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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