Geometry & MOs

Info

ID:	425654
PubChem CID:	135127191
Reduced:	S3N4H12C21 (1)
Stoich.:	A3B4C12D21 (1)
Weight, g/mol:	477.187541
ΔH_f, kcal/mol:	234.23
Dipole, Da:	6.16
IP(EA), eV:	-9.26(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate

Drug info:

PubChemData

Smile

C/C=C(/C1=CC=C(S1)C=C(C#N)C#N)\SC(=C)C2=CC=C(S2)C=C(C#N)C#N

DOS

IR

Vibrations