Geometry & MOs

Info

ID:	49826
PubChem CID:	11533923
Reduced:	S2O4N5C26H27 (1)
Stoich.:	A2B4C5D26E27 (1)
Weight, g/mol:	537.266128
ΔH_f, kcal/mol:	-66.1
Dipole, Da:	7.18
IP(EA), eV:	-9.21(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione

Drug info:

PubChemData

Smile

COC1=NC2=C(C=C1)N=C(S2)NC(=O)C(CC3CCCC3)C4=CC=C(C=C4)S(=O)(=O)NC5=CC=NC=C5

DOS

IR

Vibrations