styrylcoumarin | SBID = 1040 | Compound | Custom Molecule

Struc Structure

Molecular Properties

Interactions: 1
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: C21H23IN2O2
M / g/mol: 462.32399
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: styrylcoumarin
  • Preferred Abbreviation: styrylcoumarin-1
  • IUPAC Name:
  • CAS:
  • CID: -332
  • InChiKey: FFCPVXKGPVUFCD-UHFFFAOYSA-M
  • InChi: InChI=1S/C21H23N2O2.HI/c1-4-23(5-2)19-9-8-17-14-18(21(24)25-20(17)15-19)7-6-16-10-12-22(3)13-11-16;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
  • CanoSmiles: CCN(c1ccc2c(c1)oc(=O)c(c2)/C=C/c1cc[n+](cc1)C)CC.[I-]
  • IsoSmiles: C[N+](C=C3)=CC=C3/C=C/C2=CC1=CC=C(N(CC)CC)C=C1OC2=O.[I-]