Geometry & MOs

Info

ID:	59544
PubChem CID:	24875277
Reduced:	N3F4H17C26 (1)
Stoich.:	A3B4C17D26 (1)
Weight, g/mol:	447.169525
ΔH_f, kcal/mol:	-68.55
Dipole, Da:	6.89
IP(EA), eV:	-9.44(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

acetic acid;5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=NC2(C3=CC=C(C=C3)C(F)(F)F)C4=CC=CC(=C4)C5=C(N=CC=C5)F)N

DOS

IR

Vibrations