Molecule

ID:41231

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-5-4-7(6-12-8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
InChIKey
STXYMSGJQJBIHL-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccc(cn1)C(=O)O
Isomeric Smiles
C(=O)(Nc1ncc(C(=O)O)cc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.765913
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.15489303
LogD (pH = 7.4)
-1.3716693
Log P
1.7990925
Molar Refractivity
61.763
Polarizability
22.949064
Polar Surface Area
88.52
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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