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Propanediurea Clip | SBID = 1903 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 4.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C28H28N8O4
M / g/mol: 540.58
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: Propanediurea Clip
  • Preferred Abbreviation: Propanediurea Clip
  • IUPAC Name:
  • CAS: 1999502-47-4
  • CID: -814
  • InChiKey: SONREOFBNLAWEL-UHFFFAOYSA-N
  • InChi: InChI=1S/C28H28N8O4/c37-25-29-11-17-5-1-2-6-18(17)12-30-21(29)9-23-33(25)15-35-24-10-22-31(27(35)39)13-19-7-3-4-8-20(19)14-32(22)28(40)36(24)16-34(23)26(30)38/h1-8,21-24H,9-16H2
  • CanoSmiles: O=C(N(C([H])([H])C1=CC=CC=C1C2)C3N2C(N(C4C3)CN(C(N5C6)=O)C7CC5N8CC9=C6C=CC=C9)=O)N4C([H])([H])N7C8=O
  • IsoSmiles: O=C(N(C([H])([H])C1=CC=CC=C1C2)C3N2C(N(C4C3)CN(C(N5C6)=O)C7CC5N8CC9=C6C=CC=C9)=O)N4C([H])([H])N7C8=O