Geometry & MOs

Info

ID:	428643
PubChem CID:	135167840
Reduced:	PO2S2C7H12 (1)
Stoich.:	AB2C2D7E12 (1)
Weight, g/mol:	381.90654
ΔH_f, kcal/mol:	-84.44
Dipole, Da:	5.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.716080
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-bromo-2-(5-iodo-5-methylcyclohepta-1,3,6-trien-1-yl)acetate

Drug info:

PubChemData

Smile

C1CC2C(O2)CC1CP(=O)=S=S

DOS

IR

Vibrations