Molecule

ID:115170

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₄
Molecular Mass
234.2081
Exact Mass
234.06405681
Charge
0
InChI
InChI=1S/C11H10N2O4/c1-6-3-4-13-7(5-6)12-9(14)8(10(13)15)11(16)17-2/h3-5,14H,1-2H3
InChIKey
DDEWYAMSCNPNRR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(O)nc2n(c1=O)ccc(c2)C
Isomeric Smiles
n12c(=O)c(c(nc1cc(cc2)C)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.307226
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8209881
LogD (pH = 7.4)
-0.24104053
Log P
0.8838796
Molar Refractivity
69.333
Polarizability
22.22194
Polar Surface Area
79.2
Rotatable Bonds
2
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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