Geometry & MOs

Info

ID:	83558
PubChem CID:	49857889
Reduced:	BClN2O4C35H42 (1)
Stoich.:	ABC2D4E35F42 (1)
Weight, g/mol:	299.111735
ΔH_f, kcal/mol:	-218.86
Dipole, Da:	1.51
IP(EA), eV:	-8.95(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3R)-1-[(2E)-2-(5-ethoxy-1,2-oxazol-3-ylidene)imidazol-4-yl]butane-1,2,3,4-tetrol

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)CC(C4=CC(=CC=C4)Cl)NC(=O)C5=CC6=CC=CC=C6C=C5

DOS

IR

Vibrations