Geometry & MOs

Info

ID:	194215
PubChem CID:	78498802
Reduced:	OS2N6H14C16 (1)
Stoich.:	AB2C6D14E16 (1)
Weight, g/mol:	398.156575
ΔH_f, kcal/mol:	119.27
Dipole, Da:	8.2
IP(EA), eV:	-8.91(-2.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN=C(N2N)SCC3=NC(=O)C4C(=N3)C=CS4

DOS

IR

Vibrations