Geometry & MOs

Info

ID:	64299
PubChem CID:	29198973
Reduced:	SO3N5C23H30 (1)
Stoich.:	AB3C5D23E30 (1)
Weight, g/mol:	422.04121
ΔH_f, kcal/mol:	-34.25
Dipole, Da:	6.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752196
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-N'-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]benzohydrazide

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC[C@@H](C2=CNC3=CC=CC=C32)N4CC[NH+](CC4)C

DOS

IR

Vibrations