Geometry & MOs

Info

ID:	125515
PubChem CID:	50927546
Reduced:	BrFSO2N4C19H20 (1)
Stoich.:	ABCD2E4F19G20 (1)
Weight, g/mol:	404.107375
ΔH_f, kcal/mol:	-84.22
Dipole, Da:	4.67
IP(EA), eV:	-8.94(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide

Drug info:

PubChemData

Smile

CCCCN1C(=O)C2=C(C=C(N2)C)N=C1SCC(=O)NC3=C(C=C(C=C3)Br)F

DOS

IR

Vibrations