Geometry & MOs

Info

ID:	341421
PubChem CID:	127264114
Reduced:	NSO4H13C14 (1)
Stoich.:	ABC4D13E14 (1)
Weight, g/mol:	264.04563
ΔH_f, kcal/mol:	-74.27
Dipole, Da:	3.35
IP(EA), eV:	-8.83(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetate

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C3=C(CCS2)C(=NO3)C(=O)OC

DOS

IR

Vibrations