Geometry & MOs

Info

ID:	382319
PubChem CID:	134973397
Reduced:	S3N6O26C44H66 (1)
Stoich.:	A3B6C26D44E66 (1)
Weight, g/mol:	435.06226
ΔH_f, kcal/mol:	-1154.02
Dipole, Da:	13.01
IP(EA), eV:	-8.47(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-3-(1-naphthalen-1-yl-3-phenylprop-2-ynyl)-1H-indole

Drug info:

Smile

CC(=O)OCC1[C@@H](C(C([C@@H](O1)NC(=S)NCC2[C@H](C(C([C@@H](O2)NC(=S)NCC3[C@H](C(C([C@H](O3)OC)O)O)O)O)NC(=S)N[C@H]4C(C([C@H](C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations