Geometry & MOs

Info

ID:	405145
PubChem CID:	135072780
Reduced:	ClN2O4C16H18 (1)
Stoich.:	AB2C4D16E18 (1)
Weight, g/mol:	322.095357
ΔH_f, kcal/mol:	-111.31
Dipole, Da:	4.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.843806
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-diazonio-1-(2-methoxycarbonylphenyl)-3-oxo-4-phenylbut-1-en-1-olate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)/C(=C(/CCC(=O)C1=CC=C(C=C1)Cl)\O)/[N+]#N

DOS

IR

Vibrations