Geometry & MOs

Info

ID:

427182

PubChem CID:

135155944

Reduced:

ClO4N7C41H42 (1)

Stoich.:

AB4C7D41E42 (1)

Weight, g/mol:

489.127341

ΔHf, kcal/mol:

-9.4

Dipole, Da:

9.16

IP(EA), eV:

 -8.6(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(1-aminoisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)pyridin-3-yl]-2-(trifluoromethyl)pyrrole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=CC3=NC(=CN=C3C=C2)N4CCN(CC4)C)COC5=C(C=C(C(=C5)OCC6=CC(=CN=C6)C#N)CN7CCCC[C@H]7C(=O)O)Cl

DOS

IR

Vibrations