Geometry & MOs

Info

ID:	192480
PubChem CID:	78274363
Reduced:	SO3N6C23H28 (1)
Stoich.:	AB3C6D23E28 (1)
Weight, g/mol:	479.162725
ΔH_f, kcal/mol:	-35.49
Dipole, Da:	3.83
IP(EA), eV:	-8.22(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-yl)-2-[(5-oxo-4-phenyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

C1COCCN1C2=CC=C(C=C2)NC(=O)CSC3NC4C(CNN4C5=CC=CC=C5)C(=O)N3

DOS

IR

Vibrations