Molecule

ID:76026

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅
Molecular Mass
253.2512
Exact Mass
253.09502259
Charge
0
InChI
InChI=1S/C12H15NO5/c1-12(2,3)18-11(17)13-8-4-7(10(15)16)5-9(14)6-8/h4-6,14H,1-3H3,(H,13,17)(H,15,16)
InChIKey
KSTCXQVSGVVIAO-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cc(O)cc(c1)C(=O)O
Isomeric Smiles
OC(=O)c1cc(cc(c1)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.6819255
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.42187703
LogD (pH = 7.4)
-1.0810541
Log P
2.2382245
Molar Refractivity
65.5873
Polarizability
24.448284
Polar Surface Area
95.86
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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