Geometry & MOs

Info

ID:	173557
PubChem CID:	75652631
Reduced:	BrNO5C25H27 (1)
Stoich.:	ABC5D25E27 (1)
Weight, g/mol:	457.176347
ΔH_f, kcal/mol:	-123.13
Dipole, Da:	7.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768392
Charge, e:	-1

Chem-info

IUPAC name:

[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCC(C)C)C(=C2C(N(C(=O)C2=O)CCOC)C3=CC=C(C=C3)Br)[O-]

DOS

IR

Vibrations