Geometry & MOs

Info

ID:	134011
PubChem CID:	51625016
Reduced:	O2N3C24H34 (1)
Stoich.:	A2B3C24D34 (1)
Weight, g/mol:	343.213401
ΔH_f, kcal/mol:	-42.8
Dipole, Da:	4.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.080003
Charge, e:	1

Chem-info

IUPAC name:

(3aS,7aS)-2-[[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)[C@H](C)C(=O)NC3=C(C=CC(=C3)C)C

DOS

IR

Vibrations