Molecule
ID:33789
General Information
Molecular Formula
C₁₂H₁₄N₂O₅
Molecular Mass
266.24996
Exact Mass
266.09027156
Charge
0
InChI
InChI=1S/C12H14N2O5/c1-6-9(7(2)18-13-6)4-17-5-10-8(3)19-14-11(10)12(15)16/h4-5H2,1-3H3,(H,15,16)
InChIKey
HGZHUHOJDTZSQD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1COCc1c(C)noc1C)C
Isomeric Smiles
c1(c(c(on1)C)COCc1c(onc1C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8715026
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7581477
LogD (pH = 7.4)
-2.3523207
Log P
0.8765125
Molar Refractivity
66.8968
Polarizability
24.09876
Polar Surface Area
98.59
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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