(S)-(+)-Mandelate | SBID = 1813 | 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: -1.0
Number of H-Bond Donors: 2.0
Number of H-Bond Acceptors: 3.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C8H8O3-
M / g/mol: 152.14732
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, anion, typical guest, charged
  • Name: (S)-(+)-Mandelate
  • Preferred Abbreviation: (S)-(+)-Mandelate
  • IUPAC Name:
  • CAS:
  • CID: -739
  • InChiKey: IWYDHOAUDWTVEP-ZETCQYMHSA-M
  • InChi: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1
  • CanoSmiles: O[C@@H](C1=CC=CC=C1)C([O-])=O
  • IsoSmiles: O[C@@H](C1=CC=CC=C1)C([O-])=O