Geometry & MOs

Info

ID:	398912
PubChem CID:	135036244
Reduced:	OH11C12 (6)
Stoich.:	AB11C12 (6)
Weight, g/mol:	206.069142
ΔH_f, kcal/mol:	524.6
Dipole, Da:	5.97
IP(EA), eV:	-5.58(-3.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E,3R,4R)-1-diazonio-3,4-dihydroxy-4-phenylbut-1-en-2-olate

Drug info:

Smile

COC12C=CC(C=C1)(C3=CC=C(C=C3)C4(C=CC(C=C4)(C5=CC(=C(C=C5)C6=C(C=C(C(=C6)C=C)C7=CC(=C(C=C7C=C)C8=C(C=C(C=C8)C9(C=CC(C=C9)(C1=CC=C2C=C1)OC)OC)C=C)C=C)C=C)C=C)OC)OC)OC

DOS

IR

Vibrations