Geometry & MOs

Info

ID:	173679
PubChem CID:	75668074
Reduced:	ClSN3O4H15C21 (1)
Stoich.:	ABC3D4E15F21 (1)
Weight, g/mol:	437.186318
ΔH_f, kcal/mol:	-14.97
Dipole, Da:	4.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768440
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(1,3,5-trimethylpyrazol-4-yl)methanolate

Drug info:

PubChemData

Smile

CC1=NN=C(S1)N2C(C(=C(C3=C(C=CC(=C3)Cl)OC)[O-])C(=O)C2=O)C4=CC=CC=C4

DOS

IR

Vibrations