Geometry & MOs

Info

ID:	402227
PubChem CID:	135055049
Reduced:	ClON2C9H17 (1)
Stoich.:	ABC2D9E17 (1)
Weight, g/mol:	371.209658
ΔH_f, kcal/mol:	-81.77
Dipole, Da:	3.46
IP(EA), eV:	-9.6(0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ditert-butyl (E,4S)-4-cyano-4-(2-phenylethyl)pent-2-enedioate

Drug info:

PubChemData

Smile

CC/C=C/[NH+]1CCC[C@H]1C(=O)N.[Cl-]

DOS

IR

Vibrations