Geometry & MOs

Info

ID:	382476
PubChem CID:	134973668
Reduced:	O10C61H64 (1)
Stoich.:	A10B61C64 (1)
Weight, g/mol:	182.084398
ΔH_f, kcal/mol:	-240.68
Dipole, Da:	2.94
IP(EA), eV:	-8.98(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-2-cyanobut-1-enyl]benzonitrile

Drug info:

PubChemData

Smile

CC1[C@H](C(C([C@@H](O1)OC2=C(C(=CC=C2)O[C@H]3C(C([C@@H](C(O3)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9

DOS

IR

Vibrations