Geometry & MOs

Info

ID:	166622
PubChem CID:	74718029
Reduced:	ClO2N6C20H22 (1)
Stoich.:	AB2C6D20E22 (1)
Weight, g/mol:	451.209378
ΔH_f, kcal/mol:	-13.37
Dipole, Da:	2.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.970445
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[[6-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=[NH+]2)C3=NC(CC(=O)N3)C(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations