Geometry & MOs

Info

ID:	178055
PubChem CID:	76270678
Reduced:	ClN2O5C19H19 (1)
Stoich.:	AB2C5D19E19 (1)
Weight, g/mol:	483.20055
ΔH_f, kcal/mol:	-104.71
Dipole, Da:	4.36
IP(EA), eV:	-9.86(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC(C)C(C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations