Geometry & MOs

Info

ID:

167531

PubChem CID:

74844164

Reduced:

NO2C12H12 (2)

Stoich.:

AB2C12D12 (2)

Weight, g/mol:

438.214129

ΔHf, kcal/mol:

-56.31

Dipole, Da:

1.32

IP(EA), eV:

 -8.82(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-yl]ethyl]-2-methylfuran-3-carboxamide

Drug info:

PubChemData

Smile

C1CCC(C(C1)C2=CC=CC=C2)NC(=O)C3=CC(=NO3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations