Geometry & MOs

Info

ID:	427399
PubChem CID:	135158285
Reduced:	SN6O9C30H38 (1)
Stoich.:	AB6C9D30E38 (1)
Weight, g/mol:	287.163377
ΔH_f, kcal/mol:	-232.82
Dipole, Da:	8.73
IP(EA), eV:	-8.63(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-ethoxyethyl)prop-2-enamide

Drug info:

PubChemData

Smile

CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CN2C=C(N=N2)COCCCNS(=O)(=O)/C(=C/C3=CC4=C(C=C3)C=C(C=C4)N5CCOCC5)/C#N)O)O)O

DOS

IR

Vibrations