Geometry & MOs

Info

ID:

167180

PubChem CID:

74791563

Reduced:

FN2O2C26H34 (1)

Stoich.:

AB2C2D26E34 (1)

Weight, g/mol:

483.249512

ΔHf, kcal/mol:

-80.51

Dipole, Da:

13.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.069893

Charge, e:

 1

Chem-info

IUPAC name:

methyl 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-9-cyclopentyloxy-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium-10-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C[NH+]2CCC(CC2)CN(CC3CCCO3)C(=O)C4=CC=C(C=C4)F

DOS

IR

Vibrations