Geometry & MOs

Info

ID:	398941
PubChem CID:	135036463
Reduced:	O5C22H26 (1)
Stoich.:	A5B22C26 (1)
Weight, g/mol:	462.232602
ΔH_f, kcal/mol:	-131.68
Dipole, Da:	3.52
IP(EA), eV:	-9.62(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2E,4R)-6-methyl-4-[3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indol-2-yl]hepta-2,5-dien-2-yl]oxyboronic acid

Drug info:

PubChemData

Smile

COCO[C@H](COCC1=CC=CC=C1)[C@H](/C=C/C=O)OCC2=CC=CC=C2

DOS

IR

Vibrations