Geometry & MOs

Info

ID:	140527
PubChem CID:	52715114
Reduced:	O2N4C21H27 (1)
Stoich.:	A2B4C21D27 (1)
Weight, g/mol:	465.251523
ΔH_f, kcal/mol:	2.84
Dipole, Da:	5.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754629
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (2S,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2N1CCNC(=O)C3=CC=CC=C3OCC[NH+](C)C

DOS

IR

Vibrations