Geometry & MOs

Info

ID:	176992
PubChem CID:	76123334
Reduced:	N4O4C16H25 (1)
Stoich.:	A4B4C16D25 (1)
Weight, g/mol:	266.029603
ΔH_f, kcal/mol:	-142.95
Dipole, Da:	1.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867178
Charge, e:	0

Chem-info

IUPAC name:

7-(1,2,4-triazin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

Drug info:

PubChemData

Smile

CC1COC(CO1)CCCCN2C(=O)C3C(=NC=[N+]3C)N(C2=O)C

DOS

IR

Vibrations