Geometry & MOs

Info

ID:	64334
PubChem CID:	29199178
Reduced:	SO2N4C22H29 (1)
Stoich.:	AB2C4D22E29 (1)
Weight, g/mol:	470.185315
ΔH_f, kcal/mol:	9.18
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752256
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)S(=O)(=O)NC[C@H](C2=CNC3=CC=CC=C32)N4CC[NH+](CC4)C

DOS

IR

Vibrations