Geometry & MOs

Info

ID:	335973
PubChem CID:	127254980
Reduced:	SN3O4C20H20 (1)
Stoich.:	AB3C4D20E20 (1)
Weight, g/mol:	479.314792
ΔH_f, kcal/mol:	-41.7
Dipole, Da:	3.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.967476
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-[1-(1-adamantyl)ethylamino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=C([N+](=C(N1O)C(CC(=O)O)C2=CC=C(O2)C3=NC4=CC=CC=C4S3)C)C

DOS

IR

Vibrations