Molecule

ID:43188

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₆
Molecular Mass
280.23348
Exact Mass
280.06953611
Charge
0
InChI
InChI=1S/C12H12N2O6/c1-3-19-11(16)12(2)10(15)13-8-5-4-7(14(17)18)6-9(8)20-12/h4-6H,3H2,1-2H3,(H,13,15)
InChIKey
JFDLUXBCPNBWPZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(C)Oc2cc(ccc2NC1=O)[N+](=O)[O-]
Isomeric Smiles
c1(ccc2c(c1)OC(C(=O)N2)(C(=O)OCC)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.874899
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6243824
LogD (pH = 7.4)
1.6242459
Log P
1.624384
Molar Refractivity
68.3609
Polarizability
25.348927
Polar Surface Area
110.45
Rotatable Bonds
4
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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