Geometry & MOs

Info

ID:	425571
PubChem CID:	135126751
Reduced:	N3O4C24H29 (1)
Stoich.:	A3B4C24D29 (1)
Weight, g/mol:	441.206385
ΔH_f, kcal/mol:	-117.61
Dipole, Da:	6.35
IP(EA), eV:	-8.36(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylanilino]methylidene]propanedioate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC=C(C(=O)OC)C(=O)OC)CN2CCN(CC2)C3=CC=CC=C3

DOS

IR

Vibrations