Molecule

ID:18531

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-9-4-6-13(7-5-9)8-10-2-3-11(16-10)12(14)15/h2-3,9H,4-8H2,1H3,(H,14,15)
InChIKey
PBBKTCULMQMPMT-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)Cc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)CN1CCC(CC1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.663234
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.040997
LogD (pH = 7.4)
-1.065047
Log P
-1.041342
Molar Refractivity
60.8159
Polarizability
23.233446
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
Molecule Details
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References
Bioactivity
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