Molecule
ID:56131
General Information
Molecular Formula
C₁₃H₁₃NO₅
Molecular Mass
263.24602
Exact Mass
263.07937252
Charge
0
InChI
InChI=1S/C13H13NO5/c1-19-6-2-5-14-11(15)9-4-3-8(13(17)18)7-10(9)12(14)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKey
FDOUOUHZOGGPIV-UHFFFAOYSA-N
Canonic Smiles
COCCCN1C(=O)c2c(C1=O)cc(cc2)C(=O)O
Isomeric Smiles
c1c(ccc2c1C(=O)N(C2=O)CCCOC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5479572
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3578581
LogD (pH = 7.4)
-2.7728348
Log P
0.5876662
Molar Refractivity
67.3766
Polarizability
24.646526
Polar Surface Area
83.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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