Geometry & MOs

Info

ID:	166862
PubChem CID:	74745031
Reduced:	FS2O3N4C26H28 (1)
Stoich.:	AB2C3D4E26F28 (1)
Weight, g/mol:	515.181826
ΔH_f, kcal/mol:	-59.17
Dipole, Da:	3.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.008641
Charge, e:	-1

Chem-info

IUPAC name:

[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)NCCCOC(C)C

DOS

IR

Vibrations