Geometry & MOs

Info

ID:	50049
PubChem CID:	11539023
Reduced:	O2N6C23H28 (1)
Stoich.:	A2B6C23D28 (1)
Weight, g/mol:	420.241293
ΔH_f, kcal/mol:	-29.33
Dipole, Da:	4.34
IP(EA), eV:	-8.62(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione

Drug info:

PubChemData

Smile

CCN1C2=NC=C(C(=C2C=N1)NC3CCC(CC3)C(=O)N)C(=O)NCC4=CC=CC=C4

DOS

IR

Vibrations