Geometry & MOs

Info

ID:	192399
PubChem CID:	78264403
Reduced:	SO3N6H22C23 (1)
Stoich.:	AB3C6D22E23 (1)
Weight, g/mol:	457.133924
ΔH_f, kcal/mol:	46.01
Dipole, Da:	6.47
IP(EA), eV:	-8.85(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)NCC2=NN=C(N2CC=C)SCC3=NC(=O)C4C=CC=CC4=N3

DOS

IR

Vibrations