Geometry & MOs

Info

ID:	155646
PubChem CID:	56366580
Reduced:	BrSO2N3H16C18 (1)
Stoich.:	ABC2D3E16F18 (1)
Weight, g/mol:	498.09027
ΔH_f, kcal/mol:	-14.39
Dipole, Da:	10.35
IP(EA), eV:	-9.06(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-acetamido-5-bromophenyl)-3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanamide

Drug info:

PubChemData

Smile

CC(=O)NC1=C(C=C(C=C1)Br)NC(=O)CSCC2=CC=C(C=C2)C#N

DOS

IR

Vibrations