Geometry & MOs

Info

ID:	149575
PubChem CID:	53789248
Reduced:	FS3O5N8C34H36 (1)
Stoich.:	AB3C5D8E34F36 (1)
Weight, g/mol:	494.187543
ΔH_f, kcal/mol:	-8.5
Dipole, Da:	7.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.108869
Charge, e:	0

Chem-info

IUPAC name:

[2-(acetyloxymethyl)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CCN1CCNCC1C2=CC3=[N+](C=CC(=C3C=C2F)SCC4=C(N5[C@H](C(C5=O)NC(=O)C(=NOCC#C)C6=CSC(=N6)N)SC4)C(=O)O)CC=C

DOS

IR

Vibrations