Geometry & MOs

Info

ID:	134164
PubChem CID:	51656439
Reduced:	O3N4C19H26 (1)
Stoich.:	A3B4C19D26 (1)
Weight, g/mol:	358.200491
ΔH_f, kcal/mol:	-64.05
Dipole, Da:	15.45
IP(EA), eV:	-8.2(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,5S)-5-ethoxycarbonyl-2-(4-ethylpiperazin-4-ium-1-yl)-4-phenyl-4,5-dihydropyrimidin-6-olate

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=N[C@@H]([C@H](C(=N2)[O-])C(=O)OCC)C3=CC=CC=C3

DOS

IR

Vibrations