Molecule

ID:38792

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-8-5-6-9(11(15)16)7-10(8)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKey
ITZUJURBEZPZOD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(ccc1C)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1c(ccc(c1NC(=O)OC(C)(C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1219316
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6623821
LogD (pH = 7.4)
-0.029813956
Log P
3.0552113
Molar Refractivity
68.6476
Polarizability
25.551006
Polar Surface Area
75.63
Rotatable Bonds
4
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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