Geometry & MOs

Info

ID:	406859
PubChem CID:	135078803
Reduced:	BrN2O3C19H26 (1)
Stoich.:	AB2C3D19E26 (1)
Weight, g/mol:	388.199822
ΔH_f, kcal/mol:	-89.79
Dipole, Da:	5.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758698
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-diazonio-1-(2,4-dimethylpentan-3-yloxy)-6-(4-methoxycarbonylphenyl)-1-oxohex-2-en-3-olate

Drug info:

PubChemData

Smile

CC(C)C(C(C)C)OC(=O)/C(=C(/CCCC1=CC=C(C=C1)Br)\O)/[N+]#N

DOS

IR

Vibrations