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GtoPdb Ligand ID: 4131

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 109.32
Molecular weight 186.06
XLogP -3.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(Cc1c(C)o[nH]c1=O)N
Isomeric SMILES OC(=O)C(Cc1c(C)o[nH]c1=O)N
InChI InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)
InChI Key UUDAMDVQRQNNHZ-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel