Geometry & MOs

Info

ID:	61282
PubChem CID:	26707957
Reduced:	SF3O3N4H17C23 (1)
Stoich.:	AB3C3D4E17F23 (1)
Weight, g/mol:	493.161326
ΔH_f, kcal/mol:	-145.19
Dipole, Da:	7.33
IP(EA), eV:	-9.31(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC(=O)CCC2=NC(=NO2)C3=CSC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations