Molecule

ID:83179

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-6-10(8(3)14)11(12(15)16)7(2)13(6)9-4-5-9/h9H,4-5H2,1-3H3,(H,15,16)
InChIKey
JSEIYOKZAHNTFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C(=O)C)c(n(c1C)C1CC1)C
Isomeric Smiles
n1(C2CC2)c(c(c(c1C)C(=O)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.304733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.13660891
LogD (pH = 7.4)
-1.6028191
Log P
1.3567235
Molar Refractivity
60.8831
Polarizability
22.38966
Polar Surface Area
59.3
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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