Geometry & MOs

Info

ID:	41883
PubChem CID:	8147636
Reduced:	N4O4C23H30 (1)
Stoich.:	A4B4C23D30 (1)
Weight, g/mol:	407.141596
ΔH_f, kcal/mol:	-106.33
Dipole, Da:	4.75
IP(EA), eV:	-8.28(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)CC3=NC(=O)C4=CC(=C(C=C4N3)OC)OC

DOS

IR

Vibrations