Geometry & MOs

Info

ID:

164771

PubChem CID:

74450403

Reduced:

O2N3C24H34 (1)

Stoich.:

A2B3C24D34 (1)

Weight, g/mol:

427.294725

ΔHf, kcal/mol:

-40.8

Dipole, Da:

3.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.086307

Charge, e:

 0

Chem-info

IUPAC name:

1-[[5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

Drug info:

PubChemData

Smile

CCC1=C(N=CO1)C(=O)N2CCC3(C2)CCC[NH+](C3)CC4=CC=C(C=C4)C(C)C

DOS

IR

Vibrations