Molecule
ID:182568
General Information
Molecular Formula
C₁₃H₁₃NO₅
Molecular Mass
263.24602
Exact Mass
263.07937252
Charge
0
InChI
InChI=1S/C13H13NO5/c1-17-9-5-4-7-10(12(9)19-3)14-13(16)8(6-15)11(7)18-2/h4-6H,1-3H3,(H,14,16)
InChIKey
VWYALKKHDZGUAU-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc2c1[nH]c(=O)c(c2OC)C=O
Isomeric Smiles
c1(c(c2c([nH]c1=O)c(c(cc2)OC)OC)OC)C=O
Calculated Properties
JChem
Acid pKa
11.042134
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.06970595
LogD (pH = 7.4)
0.06961308
Log P
0.06970714
Molar Refractivity
69.998
Polarizability
25.698477
Polar Surface Area
73.86
Rotatable Bonds
4
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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