Geometry & MOs

Info

ID:	134163
PubChem CID:	51656216
Reduced:	S2N4O4H13C16 (1)
Stoich.:	A2B4C4D13E16 (1)
Weight, g/mol:	358.200491
ΔH_f, kcal/mol:	-56.25
Dipole, Da:	8.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.134684
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=NC2=C(S1)C=C(C=C2)C(=NC3=CC=C(C=C3)C(=O)N)[O-]

DOS

IR

Vibrations