Geometry & MOs

Info

ID:

173403

PubChem CID:

75635340

Reduced:

O3N5C23H28 (1)

Stoich.:

A3B5C23D28 (1)

Weight, g/mol:

366.2869

ΔHf, kcal/mol:

-88.46

Dipole, Da:

3.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.126845

Charge, e:

 1

Chem-info

IUPAC name:

6-amino-7-butan-2-yl-N-ethyl-13-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradecane-5-carboxamide

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)C2=C(N(C3=NC4=CC=CC=[N+]4C(=O)C3=C2)CC5CCCO5)N

DOS

IR

Vibrations