Geometry & MOs

Info

ID:	53223
PubChem CID:	14709816
Reduced:	NO4C25H31 (1)
Stoich.:	AB4C25D31 (1)
Weight, g/mol:	441.230394
ΔH_f, kcal/mol:	-128.48
Dipole, Da:	8.26
IP(EA), eV:	-9.43(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[cyano(hydroxy)methyl]phenyl] 4-(4-octylphenyl)benzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)[C@H](C#N)O

DOS

IR

Vibrations