Geometry & MOs

Info

ID:

222859

PubChem CID:

85332789

Reduced:

N5O5C32H35 (1)

Stoich.:

A5B5C32D35 (1)

Weight, g/mol:

565.177977

ΔHf, kcal/mol:

-101.85

Dipole, Da:

4.76

IP(EA), eV:

 -8.95(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-4-carboxylate;hydrochloride

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)COC2=CC=C(C=C2)CC(=O)N3CC4C(C3)NNC4NC(=O)C5=CC=C(C=C5)OC6=CC=CC=C6

DOS

IR

Vibrations