Geometry & MOs

Info

ID:	192921
PubChem CID:	78325279
Reduced:	O4N5C15H20 (1)
Stoich.:	A4B5C15D20 (1)
Weight, g/mol:	448.116504
ΔH_f, kcal/mol:	-102.72
Dipole, Da:	7.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756641
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-[4-amino-5-(furan-2-carbonylimino)-6-oxopyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)C)N)N2CCN(CC2)C(=O)C3=CC=CO3

DOS

IR

Vibrations