Geometry & MOs

Info

ID:	173545
PubChem CID:	75651566
Reduced:	SO2N3C20H28 (1)
Stoich.:	AB2C3D20E28 (1)
Weight, g/mol:	447.136511
ΔH_f, kcal/mol:	-27.02
Dipole, Da:	5.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.160631
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CN1CCC2=C1C=CC(=C2)C(CNS(=O)(=O)CC3=CC=CC=C3)[NH+](C)C

DOS

IR

Vibrations