Molecule

ID:102646

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₅
Molecular Mass
299.27812
Exact Mass
299.07937252
Charge
0
InChI
InChI=1S/C16H13NO5/c18-14-7-8-15(19)17(14)22-16(20)10-21-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2
InChIKey
CUSRGDOKYSVDPX-UHFFFAOYSA-N
Canonic Smiles
O=C(ON1C(=O)CCC1=O)COc1ccc2c(c1)cccc2
Isomeric Smiles
O=C(COc1ccc2ccccc2c1)ON1C(=O)CCC1=O
Calculated Properties
JChem
Acid pKa
17.702316
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.65262
LogD (pH = 7.4)
1.65262
Log P
1.65262
Molar Refractivity
75.6098
Polarizability
30.882336
Polar Surface Area
72.91
Rotatable Bonds
5
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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