Geometry & MOs

Info

ID:	321086
PubChem CID:	126664685
Reduced:	BrON6C16H17 (1)
Stoich.:	ABC6D16E17 (1)
Weight, g/mol:	426.111024
ΔH_f, kcal/mol:	39.36
Dipole, Da:	6.2
IP(EA), eV:	-8.86(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4S)-3-[[5-cyano-6-(1H-indol-2-yl)pyrazin-2-yl]amino]-1,1-dioxothian-4-yl]carbamic acid

Drug info:

PubChemData

Smile

CC(CNC1=CN=C(C(=N1)C2=CC3=C(N2)C=CC(=C3)Br)C(=O)N)N

DOS

IR

Vibrations