Molecule

ID:11037

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)
InChIKey
REFMTLIXGKZVDF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(N1C(=O)C2C(C1=O)C1CC2CC1)C
Isomeric Smiles
N1(C(=O)C2C(C1=O)C1CC2CC1)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.7168376
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3284596
LogD (pH = 7.4)
-2.8445315
Log P
0.45407966
Molar Refractivity
56.9994
Polarizability
22.560284
Polar Surface Area
74.68
Rotatable Bonds
2
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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