Molecule

ID:74587

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₆
Molecular Mass
305.2827
Exact Mass
305.08993721
Charge
0
InChI
InChI=1S/C15H15NO6/c1-15(2)21-13(19)11(14(20)22-15)8-16-7-9-3-5-10(6-4-9)12(17)18/h3-6,8,16H,7H2,1-2H3,(H,17,18)
InChIKey
QPBKTCPUVGQYHQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CNC=C1C(=O)OC(OC1=O)(C)C
Isomeric Smiles
O1C(=O)C(=CNCc2ccc(cc2)C(=O)O)C(=O)OC1(C)C
Calculated Properties
JChem
Acid pKa
4.066126
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.43487462
LogD (pH = 7.4)
-1.2386022
Log P
1.8818598
Molar Refractivity
75.8871
Polarizability
29.194052
Polar Surface Area
101.93
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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