Geometry & MOs

Info

ID:	193983
PubChem CID:	78463901
Reduced:	F2O2N5H17C21 (1)
Stoich.:	A2B2C5D17E21 (1)
Weight, g/mol:	418.115127
ΔH_f, kcal/mol:	-26.51
Dipole, Da:	3.85
IP(EA), eV:	-10.18(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-2-phenylacetate

Drug info:

PubChemData

Smile

CCOC(=O)N1CC=C2C(C1)C(C(C(=N)C2C#N)(C#N)C#N)C3=C(C=C(C=C3)F)F

DOS

IR

Vibrations