Geometry & MOs

Info

ID:	39810
PubChem CID:	8142418
Reduced:	O3C12H16 (2)
Stoich.:	A3B12C16 (2)
Weight, g/mol:	410.093643
ΔH_f, kcal/mol:	-144.64
Dipole, Da:	5.91
IP(EA), eV:	-6.0(-2.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C=C1C(=C)C[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@]45[C@@]6(COCO6)OCO5)C)O

DOS

IR

Vibrations