Geometry & MOs

Info

ID:	127968
PubChem CID:	51025118
Reduced:	ClSN2O3H17C19 (1)
Stoich.:	ABC2D3E17F19 (1)
Weight, g/mol:	498.09559
ΔH_f, kcal/mol:	-81.86
Dipole, Da:	6.62
IP(EA), eV:	-8.73(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,8R)-4,5-dibromo-1,8-diheptyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

Drug info:

PubChemData

Smile

C[C@]12C[C@@H](C3=C(O1)C=CC(=C3)C(=O)OC)NC(=S)N2C4=CC=C(C=C4)Cl

DOS

IR

Vibrations