Geometry & MOs

Info

ID:	127299
PubChem CID:	50997525
Reduced:	O3N5C14H17 (1)
Stoich.:	A3B5C14D17 (1)
Weight, g/mol:	598.175179
ΔH_f, kcal/mol:	-4.75
Dipole, Da:	9.31
IP(EA), eV:	-9.21(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H]1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C#N)N

DOS

IR

Vibrations