Geometry & MOs

Info

ID:	173888
PubChem CID:	75693773
Reduced:	SO3N5C20H22 (1)
Stoich.:	AB3C5D20E22 (1)
Weight, g/mol:	419.156674
ΔH_f, kcal/mol:	-10.78
Dipole, Da:	3.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113426
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[[9-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]amino]-4-oxobutanoate

Drug info:

PubChemData

Smile

C1CN(CCN1C(=O)CC2=CC=CS2)C(=O)CNC3=CN=C4C=CC=C[NH+]4C3=O

DOS

IR

Vibrations