Geometry & MOs

Info

ID:

321525

PubChem CID:

126666521

Reduced:

O4N5H31C32 (1)

Stoich.:

A4B5C31D32 (1)

Weight, g/mol:

503.232125

ΔHf, kcal/mol:

-10.87

Dipole, Da:

14.89

IP(EA), eV:

 -8.16(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-benzyl-2-[(6E)-6-(2-ethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydropyrazolo[4,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

Drug info:

PubChemData

Smile

CCC\1=CC(=O)C=C/C1=C\2/C=C3C(=CNN3)C(=N2)N4CCC5=C(C4)C=CC=C5C(=O)NCC6=CC=CC=C6.C(=O)O

DOS

IR

Vibrations