Molecule

ID:123039

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-7(2)5-11(15)13-8-3-4-9(12(16)17)10(14)6-8/h3-4,6-7,14H,5H2,1-2H3,(H,13,15)(H,16,17)
InChIKey
PRRULRDGUIEMPZ-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)Nc1ccc(c(c1)O)C(=O)O)C
Isomeric Smiles
c1(c(cc(NC(=O)CC(C)C)cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.876842
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.07370229
LogD (pH = 7.4)
-0.84041333
Log P
2.6470973
Molar Refractivity
63.9346
Polarizability
23.713205
Polar Surface Area
86.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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