Geometry & MOs

Info

ID:	173884
PubChem CID:	75693254
Reduced:	BrNSO3H14C17 (1)
Stoich.:	ABCD3E14F17 (1)
Weight, g/mol:	382.151529
ΔH_f, kcal/mol:	-6.08
Dipole, Da:	6.7
IP(EA), eV:	-8.79(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]amino]-5H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C=C(C#N)C(=O)C2=CSC=C2)Br)OC

DOS

IR

Vibrations