Geometry & MOs

Info

ID:	40840
PubChem CID:	8144801
Reduced:	N2O2C22H25 (1)
Stoich.:	A2B2C22D25 (1)
Weight, g/mol:	379.153206
ΔH_f, kcal/mol:	-11.47
Dipole, Da:	15.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.940620
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-benzylpiperidin-1-yl)methyl]-4-nitroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N(C(=O)C2=O)C[NH+]3CCC(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations