Geometry & MOs

Info

ID:	141213
PubChem CID:	52839111
Reduced:	FO2N4C23H38 (1)
Stoich.:	AB2C4D23E38 (1)
Weight, g/mol:	328.104563
ΔH_f, kcal/mol:	-154.43
Dipole, Da:	4.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755076
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(1R)-1-cyanobutyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CCC[C@@H](C(=O)NCC(C)(C)[NH+]1CCC[C@@H](C1)C)NC(=O)NCC2=CC=C(C=C2)F

DOS

IR

Vibrations