Geometry & MOs

Info

ID:	166620
PubChem CID:	74718018
Reduced:	S2N3O5C21H28 (1)
Stoich.:	A2B3C5D21E28 (1)
Weight, g/mol:	397.178827
ΔH_f, kcal/mol:	-116.49
Dipole, Da:	19.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.244051
Charge, e:	1

Chem-info

IUPAC name:

N-(4-fluorophenyl)-6-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C(=O)CCN2C(=O)C(=CC3=CC(=C(C(=C3)OC)OC)OC)SC2=S

DOS

IR

Vibrations