Geometry & MOs

Info

ID:	321094
PubChem CID:	126664738
Reduced:	ClSO3N6C18H21 (1)
Stoich.:	ABC3D6E18F21 (1)
Weight, g/mol:	444.121589
ΔH_f, kcal/mol:	-61.51
Dipole, Da:	7.83
IP(EA), eV:	-8.43(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CS(C[C@H]([C@H]1N)NC2=CN=C(C(=N2)C3=C(C4=CC=CC=C4N3)Cl)C(=O)N)(O)O

DOS

IR

Vibrations