Geometry & MOs

Info

ID:	33469
PubChem CID:	7886639
Reduced:	NOSH8C9 (2)
Stoich.:	ABCD8E9 (2)
Weight, g/mol:	417.0688
ΔH_f, kcal/mol:	5.75
Dipole, Da:	5.24
IP(EA), eV:	-8.47(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]quinazolin-4-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)CSC2=NC=NC3=C2C4=C(S3)CCC4

DOS

IR

Vibrations