PBS-1086 | SBID = 1908 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 3.0
Number of H-Bond Acceptors: 7.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C16H12N2O5
M / g/mol: 312.28
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical guest
  • Name: PBS-1086
  • Preferred Abbreviation: PBS-1086
  • IUPAC Name:
  • CAS:
  • CID: -817
  • InChiKey: UJCWXUAAARPKOM-UHFFFAOYSA-N
  • InChi: InChI=1S/C16H12N2O5/c19-11-6-10(12(20)14-13(11)23-14)18-16(22)8-5-7-3-1-2-4-9(7)17-15(8)21/h1-6,12-14,20H,(H,17,21)(H,18,22)
  • CanoSmiles: O=C1C=C(NC(=O)c2cc3ccccc3nc2O)[C@@H]([C@H]2[C@@H]1O2)O
  • IsoSmiles: OC1=C(C(NC([C@H](O)[C@H]2[C@@H]3O2)=CC3=O)=O)C=C(C=CC=C4)C4=N1