Geometry & MOs

Info

ID:	166737
PubChem CID:	74727463
Reduced:	ClN2O4C23H26 (1)
Stoich.:	AB2C4D23E26 (1)
Weight, g/mol:	451.234531
ΔH_f, kcal/mol:	-91.54
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.147996
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-(4-benzylpiperazin-4-ium-1-yl)-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C=C2C3=C(C=C(C=C3)Cl)N(C2=O)C[NH+]4CCCC4

DOS

IR

Vibrations