Geometry & MOs

Info

ID:

218953

PubChem CID:

85090240

Reduced:

O2N3C29H34 (1)

Stoich.:

A2B3C29D34 (1)

Weight, g/mol:

386.210661

ΔHf, kcal/mol:

13.53

Dipole, Da:

4.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.751390

Charge, e:

 0

Chem-info

IUPAC name:

11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one

Drug info:

PubChemData

Smile

CN(C1C[N+]2(CCC1CC2)CCCC3=CNC=C3)C(=O)C4=CC=CC5=C4OC6=CC=CC=C6C5

DOS

IR

Vibrations