Geometry & MOs

Info

ID:	165501
PubChem CID:	74558948
Reduced:	O2N3C18H26 (1)
Stoich.:	A2B3C18D26 (1)
Weight, g/mol:	498.106316
ΔH_f, kcal/mol:	37.59
Dipole, Da:	14.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.073196
Charge, e:	-2

Chem-info

IUPAC name:

5-[[1-(4-methoxycarbonylphenyl)-4-oxido-2,6-dioxopyrimidin-5-ylidene]methyl]-2-phenylmethoxybenzoate

Drug info:

PubChemData

Smile

C1CC(CC=C1)C[NH+]2CCN(CC2)CC3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations