Geometry & MOs

Info

ID:	431125
PubChem CID:	135171195
Reduced:	NOSC12H13 (1)
Stoich.:	ABCD12E13 (1)
Weight, g/mol:	848.338976
ΔH_f, kcal/mol:	-3.16
Dipole, Da:	6.74
IP(EA), eV:	-8.89(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5R)-5-(benzylamino)-1,1-dioxothian-3-yl]-N-ethyl-5-[4-[[[(3S,5R)-5-[ethyl(1H-indole-2-carbonyl)amino]-1,1-dioxothian-3-yl]amino]methyl]phenyl]-1H-indole-2-carboxamide

Drug info:

PubChemData

Smile

C1C(=CC(=O)CS1)NCC2=CC=CC=C2

DOS

IR

Vibrations