Geometry & MOs

Info

ID:	41717
PubChem CID:	8146917
Reduced:	BrOSN4C15H19 (1)
Stoich.:	ABCD4E15F19 (1)
Weight, g/mol:	261.123917
ΔH_f, kcal/mol:	27.88
Dipole, Da:	4.31
IP(EA), eV:	-8.31(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]indole-2,3-dione

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)CN2CCC[C@@H](C2)O)C3=CC(=CC=C3)Br

DOS

IR

Vibrations