Molecule

ID:16996

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c15-11-6-10(9-4-2-1-3-5-9)7-12(16)14(11)8-13(17)18/h1-5,10H,6-8H2,(H,17,18)
InChIKey
OXUSRELOYBHRRX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)CC(CC1=O)c1ccccc1
Isomeric Smiles
C1(c2ccccc2)CC(=O)N(C(=O)C1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7360406
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.190406
LogD (pH = 7.4)
-2.7170126
Log P
0.57357955
Molar Refractivity
62.5073
Polarizability
24.340933
Polar Surface Area
74.68
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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