Geometry & MOs

Info

ID:	68416
PubChem CID:	46508370
Reduced:	NOC12H12 (2)
Stoich.:	ABC12D12 (2)
Weight, g/mol:	490.00205
ΔH_f, kcal/mol:	20.86
Dipole, Da:	4.84
IP(EA), eV:	-8.59(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

Drug info:

PubChemData

Smile

CC1CC1C2=CC=C(O2)/C=C/C(=O)N3CCC(=CC3)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations