Geometry & MOs

Info

ID:	168938
PubChem CID:	75043388
Reduced:	OF3N3C21H22 (1)
Stoich.:	AB3C3D21E22 (1)
Weight, g/mol:	477.259169
ΔH_f, kcal/mol:	-126.69
Dipole, Da:	4.78
IP(EA), eV:	-9.09(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=CC2=O)NCCCCNCC3=CC(=CC=C3)C(F)(F)F)C=C1

DOS

IR

Vibrations