Geometry & MOs

Info

ID:

166616

PubChem CID:

74717636

Reduced:

O2N5C18H22 (1)

Stoich.:

A2B5C18D22 (1)

Weight, g/mol:

380.174094

ΔHf, kcal/mol:

55.94

Dipole, Da:

1.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.969879

Charge, e:

 1

Chem-info

IUPAC name:

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CCN(CC2)CN3C(=O)[NH+]4C=CC=CC4=N3

DOS

IR

Vibrations