Geometry & MOs

Info

ID:	165000
PubChem CID:	74481643
Reduced:	FSN4O4C24H32 (1)
Stoich.:	ABC4D4E24F32 (1)
Weight, g/mol:	428.17475
ΔH_f, kcal/mol:	-148.2
Dipole, Da:	15.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752231
Charge, e:	0

Chem-info

IUPAC name:

[1-[2-(dimethylazaniumyl)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-fluoro-2-methoxyphenyl)methanolate

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)NC4(CCS(=O)(=O)C4)C)C5CC5)F

DOS

IR

Vibrations