Geometry & MOs

Info

ID:	194338
PubChem CID:	78517906
Reduced:	NO4C13H24 (1)
Stoich.:	AB4C13D24 (1)
Weight, g/mol:	358.12772
ΔH_f, kcal/mol:	-170.2
Dipole, Da:	3.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755831
Charge, e:	0

Chem-info

IUPAC name:

(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate

Drug info:

PubChemData

Smile

COC1CCCCC1OC(=O)C[NH+]2CCOCC2

DOS

IR

Vibrations