Geometry & MOs

Info

ID:	40685
PubChem CID:	8144526
Reduced:	N3O7H13C20 (1)
Stoich.:	A3B7C13D20 (1)
Weight, g/mol:	422.165071
ΔH_f, kcal/mol:	-24.4
Dipole, Da:	6.88
IP(EA), eV:	-9.09(-2.31)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)N=CC2=CC(=CC=C2)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O

DOS

IR

Vibrations