Geometry & MOs

Info

ID:	181749
PubChem CID:	76788810
Reduced:	ClON3H12C15 (1)
Stoich.:	ABC3D12E15 (1)
Weight, g/mol:	392.091468
ΔH_f, kcal/mol:	113.73
Dipole, Da:	6.87
IP(EA), eV:	-8.91(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-7-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC2=CC3C(=C(N=NC3=O)Cl)C=C2

DOS

IR

Vibrations