Molecule

ID:117149

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₅
Molecular Mass
277.2726
Exact Mass
277.09502259
Charge
0
InChI
InChI=1S/C14H15NO5/c1-8(2)20-10-5-3-4-9-12(10)14(19)15(13(9)18)7-6-11(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKey
NWFKSSGSBCUOFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)c2c(C1=O)c(ccc2)OC(C)C
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2OC(C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3115718
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9240611
LogD (pH = 7.4)
-2.1758173
Log P
1.2478069
Molar Refractivity
70.6261
Polarizability
26.481735
Polar Surface Area
83.91
Rotatable Bonds
5
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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