Molecule

ID:32540

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄
Molecular Mass
225.2411
Exact Mass
225.10010797
Charge
0
InChI
InChI=1S/C11H15NO4/c1-11(2,3)16-10(14)9-7(13)5-12-6-8(9)15-4/h5-6,13H,1-4H3
InChIKey
WTCHQCGVBIOVGX-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1C(=O)OC(C)(C)C)O
Isomeric Smiles
c1(cncc(c1C(=O)OC(C)(C)C)O)OC
Calculated Properties
JChem
Acid pKa
9.027858
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.995488
LogD (pH = 7.4)
1.990972
Log P
2.0017734
Molar Refractivity
58.1761
Polarizability
22.556206
Polar Surface Area
68.65
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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