Geometry & MOs

Info

ID:	174198
PubChem CID:	75739346
Reduced:	O3N5C25H32 (1)
Stoich.:	A3B5C25D32 (1)
Weight, g/mol:	496.05686
ΔH_f, kcal/mol:	-60.14
Dipole, Da:	5.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752077
Charge, e:	2

Chem-info

IUPAC name:

N-(2-bromo-4-methylphenyl)-2-[[3-(4-methylpyridin-1-ium-2-yl)-4-oxo-3H-quinazolin-3-ium-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCC1(C(=O)N(C(=O)N1)CC(=O)NC2=C(C=C(C=C2)N3CC[NH+](CC3)C)C)C4=CC=CC=C4

DOS

IR

Vibrations