Geometry & MOs

Info

ID:

163519

PubChem CID:

58023901

Reduced:

FO2N3C25H27 (1)

Stoich.:

AB2C3D25E27 (1)

Weight, g/mol:

403.200825

ΔHf, kcal/mol:

-74.67

Dipole, Da:

3.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.103640

Charge, e:

 2

Chem-info

IUPAC name:

3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-1-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=[N+]3C=CC=CC3=C(N2)C(=O)NC45CC6CC(C4)CC(C6)C5)F

DOS

IR

Vibrations