Geometry & MOs

Info

ID:	179359
PubChem CID:	76470110
Reduced:	NSO3C16H17 (1)
Stoich.:	ABC3D16E17 (1)
Weight, g/mol:	524.212314
ΔH_f, kcal/mol:	-66.59
Dipole, Da:	4.51
IP(EA), eV:	-8.96(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(methylaminomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phthalazin-1-amine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(C=CCO)C2=CC=CC=C2

DOS

IR

Vibrations