Geometry & MOs

Info

ID:

182018

PubChem CID:

76828817

Reduced:

SN2O3C32H33 (1)

Stoich.:

AB2C3D32E33 (1)

Weight, g/mol:

377.196408

ΔHf, kcal/mol:

-6.11

Dipole, Da:

10.65

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.055608

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]pyrrolidine-3-carbonitrile

Drug info:

PubChemData

Smile

C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CSC4=CC=CC=C43)NCC5=CC=CC=C5)CC(=O)C6=CC=CC=C6

DOS

IR

Vibrations