Geometry & MOs

Info

ID:	308319
PubChem CID:	125326120
Reduced:	BrN3O3C23H24 (1)
Stoich.:	AB3C3D23E24 (1)
Weight, g/mol:	334.109962
ΔH_f, kcal/mol:	-9.04
Dipole, Da:	6.83
IP(EA), eV:	-9.49(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[(6S)-3,5-dioxo-6H-1,2,4-triazin-6-yl]sulfanyl]-N-(2-phenylethyl)butanamide

Drug info:

PubChemData

Smile

CC(C)OCCCN1[C@H](C2=C(C1=O)N=N[C@@H]2C3=CC=CC=C3O)C4=CC=C(C=C4)Br

DOS

IR

Vibrations