Geometry & MOs

Info

ID:	40057
PubChem CID:	8143498
Reduced:	ClN2O2H11C16 (1)
Stoich.:	AB2C2D11E16 (1)
Weight, g/mol:	420.185807
ΔH_f, kcal/mol:	28.78
Dipole, Da:	4.91
IP(EA), eV:	-9.08(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)OC2=CC=C(OC2=N)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations