Geometry & MOs

Info

ID:	193261
PubChem CID:	78366582
Reduced:	SO4N6C19H25 (1)
Stoich.:	AB4C6D19E25 (1)
Weight, g/mol:	400.193297
ΔH_f, kcal/mol:	-81.5
Dipole, Da:	5.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755010
Charge, e:	0

Chem-info

IUPAC name:

1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)C2C(=[N+](C(=O)N(C2=O)C)CC(C)C)N)C3=CC=CO3

DOS

IR

Vibrations