Geometry & MOs

Info

ID:	181295
PubChem CID:	76729113
Reduced:	BrSO2N3H12C16 (1)
Stoich.:	ABC2D3E12F16 (1)
Weight, g/mol:	404.184841
ΔH_f, kcal/mol:	44.45
Dipole, Da:	3.38
IP(EA), eV:	-9.35(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-hydroxypyrrolidin-1-yl)methyl]-8-[(2-methylphenyl)methylamino]-4aH-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CSC(=C1)CC(C2=NC(=O)C3C(=N2)C4=C(O3)C=CC(=C4)Br)N

DOS

IR

Vibrations