Geometry & MOs

Info

ID:	173556
PubChem CID:	75652630
Reduced:	ClNO5H19C25 (1)
Stoich.:	ABC5D19E25 (1)
Weight, g/mol:	500.10726
ΔH_f, kcal/mol:	-59.83
Dipole, Da:	11.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.117165
Charge, e:	-1

Chem-info

IUPAC name:

[2-(4-bromophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2C(=C(C3=CC=C(C=C3)Cl)[O-])C(=O)C(=O)N2C4=CC=CC=C4)OC

DOS

IR

Vibrations