Geometry & MOs

Info

ID:	131223
PubChem CID:	51177268
Reduced:	O2N3C21H23 (1)
Stoich.:	A2B3C21D23 (1)
Weight, g/mol:	397.236542
ΔH_f, kcal/mol:	-32.6
Dipole, Da:	3.19
IP(EA), eV:	-9.23(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CCNC(=O)C2=NN(C(=O)C3=CC=CC=C32)C(C)C

DOS

IR

Vibrations