Geometry & MOs

Info

ID:	321087
PubChem CID:	126664691
Reduced:	SO4N6H18C19 (1)
Stoich.:	AB4C6D18E19 (1)
Weight, g/mol:	428.126674
ΔH_f, kcal/mol:	-59.39
Dipole, Da:	9.01
IP(EA), eV:	-8.64(-1.43)
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-dihydroxythian-4-yl]carbamic acid

Drug info:

PubChemData

Smile

C1CS(=O)(=O)C[C@H]([C@H]1NC(=O)O)NC2=CN=C(C(=N2)C3=CC4=CC=CC=C4N3)C#N

DOS

IR

Vibrations