Geometry & MOs

Info

ID:	423984
PubChem CID:	135120935
Reduced:	OF3N7H24C25 (1)
Stoich.:	AB3C7D24E25 (1)
Weight, g/mol:	484.183458
ΔH_f, kcal/mol:	-82.17
Dipole, Da:	6.15
IP(EA), eV:	-8.61(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxypyridin-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CCN(C1)C2=NC=CC(=C2)CN3C(=C(C=N3)C(=O)NCC4=CC5=C(C=C4)C(=NC=C5)N)C(F)(F)F

DOS

IR

Vibrations