Molecule

ID:38499

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₅
Molecular Mass
313.3047
Exact Mass
313.09502259
Charge
0
InChI
InChI=1S/C17H15NO5/c19-16(20)10-23-18-17(21)22-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,18,21)(H,19,20)
InChIKey
XQLJEKGEUGUEJZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CONC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(ONC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5275686
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6615312
LogD (pH = 7.4)
-0.8052309
Log P
2.6276557
Molar Refractivity
81.4334
Polarizability
32.852375
Polar Surface Area
84.86
Rotatable Bonds
6
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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