Geometry & MOs

Info

ID:	217005
PubChem CID:	85087109
Reduced:	BrNSC15H18 (1)
Stoich.:	ABCD15E18 (1)
Weight, g/mol:	324.097329
ΔH_f, kcal/mol:	-4.11
Dipole, Da:	4.09
IP(EA), eV:	-8.8(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-(trifluoromethyl)cyclopentane-1,3-dione

Drug info:

PubChemData

Smile

C1C2CC3(CC1CC(C2)(C3)Br)SC4=CC=CC=N4

DOS

IR

Vibrations