Geometry & MOs

Info

ID:	40253
PubChem CID:	8143815
Reduced:	BrON3C19H20 (1)
Stoich.:	ABC3D19E20 (1)
Weight, g/mol:	406.170157
ΔH_f, kcal/mol:	39.64
Dipole, Da:	4.4
IP(EA), eV:	-8.89(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(2,6-dimethylphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C3=CC=CC=C3N=C2COC4=CC=C(C=C4)Br

DOS

IR

Vibrations