Geometry & MOs

Info

ID:	404599
PubChem CID:	135067427
Reduced:	NO3C20H21 (1)
Stoich.:	AB3C20D21 (1)
Weight, g/mol:	409.99359
ΔH_f, kcal/mol:	-100.87
Dipole, Da:	1.51
IP(EA), eV:	-9.12(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-bromo-2-[2-[(methyl-oxo-pyridin-2-yl-lambda6-sulfanylidene)amino]-2-oxoethyl]phenyl] acetate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C2=NC3=C(C=C2)C(=O)C(CC3)(C)C)OC(=O)C

DOS

IR

Vibrations