Geometry & MOs

Info

ID:	226256
PubChem CID:	87350242
Reduced:	OC4H9 (2)
Stoich.:	AB4C9 (2)
Weight, g/mol:	539.014318
ΔH_f, kcal/mol:	-55.98
Dipole, Da:	1.07
IP(EA), eV:	-8.94(0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,12-bis[(4-chlorophenyl)sulfonyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carbaldehyde

Drug info:

PubChemData

Smile

CC(C)C(C(C)C)OOC

DOS

IR

Vibrations