Geometry & MOs

Info

ID:	390198
PubChem CID:	134997709
Reduced:	NSC15H17 (1)
Stoich.:	ABC15D17 (1)
Weight, g/mol:	563.03161
ΔH_f, kcal/mol:	63.78
Dipole, Da:	0.44
IP(EA), eV:	-8.27(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(4-bromophenyl)methyl]-2-[(Z)-2-[(4-bromophenyl)methylsulfanyl]ethenyl]-1-tert-butyl-3,6-dihydro-2H-azepin-7-one

Drug info:

PubChemData

Smile

C1CCC(=CC1)S/N=C/C=C/C2=CC=CC=C2

DOS

IR

Vibrations