Geometry & MOs

Info

ID:	133273
PubChem CID:	51502204
Reduced:	ClNO4C23H28 (1)
Stoich.:	ABC4D23E28 (1)
Weight, g/mol:	425.152161
ΔH_f, kcal/mol:	-155.27
Dipole, Da:	6.57
IP(EA), eV:	-8.8(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(1,3,5-trimethylpyrazol-4-yl)methanolate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)[C@@H](CN2CCC3(CC2)C[C@H](C4=C(O3)C=CC(=C4)Cl)O)O

DOS

IR

Vibrations