Geometry & MOs

Info

ID:	174199
PubChem CID:	75739400
Reduced:	BrSO2N4H21C23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	451.09955
ΔH_f, kcal/mol:	28.28
Dipole, Da:	8.7
IP(EA), eV:	-7.32(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(3-chloro-2-methylphenyl)-2-[[3-(5-methylpyridin-2-yl)-4-oxo-3H-quinazolin-3-ium-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=CC=CC=C3C(=O)[NH+]2C4=[NH+]C=CC(=C4)C)Br

DOS

IR

Vibrations