Molecule

ID:44394

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₄
Molecular Mass
261.2732
Exact Mass
261.10010797
Charge
0
InChI
InChI=1S/C14H15NO4/c1-14(2,3)19-13(17)15-10-4-5-12-9(6-10)7-11(8-16)18-12/h4-8H,1-3H3,(H,15,17)
InChIKey
DYYIRQNEAOZSBO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1oc2c(c1)cc(cc2)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1cc2cc(oc2cc1)C=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.910232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6758337
LogD (pH = 7.4)
2.6758325
Log P
2.675834
Molar Refractivity
71.6528
Polarizability
27.706036
Polar Surface Area
68.54
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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