Geometry & MOs

Info

ID:	193349
PubChem CID:	78379449
Reduced:	OS2N6H14C18 (1)
Stoich.:	AB2C6D14E18 (1)
Weight, g/mol:	392.06232
ΔH_f, kcal/mol:	138.02
Dipole, Da:	3.31
IP(EA), eV:	-8.79(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-bromophenyl)-6-ethyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=NC(=NC(=O)C23)CSC4=NNC5=NC6=CC=CC=C6N54

DOS

IR

Vibrations