Molecule

ID:43200

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₇
Molecular Mass
295.24482
Exact Mass
295.06920176
Charge
0
InChI
InChI=1S/C13H13NO7/c1-3-21-13(18)11(16)6-10(15)8-4-7(2)5-9(12(8)17)14(19)20/h4-5,17H,3,6H2,1-2H3
InChIKey
CTRVSQSUFVRCOP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)CC(=O)c1cc(C)cc(c1O)[N+](=O)[O-]
Isomeric Smiles
c1(cc(cc(c1O)C(=O)CC(=O)C(=O)OCC)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.4535775
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.2434535
LogD (pH = 7.4)
2.9722128
Log P
3.248217
Molar Refractivity
72.0154
Polarizability
26.716436
Polar Surface Area
126.49
Rotatable Bonds
7
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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