Geometry & MOs

Info

ID:	53224
PubChem CID:	14709818
Reduced:	NO3C29H31 (1)
Stoich.:	AB3C29D31 (1)
Weight, g/mol:	457.225308
ΔH_f, kcal/mol:	-61.2
Dipole, Da:	7.49
IP(EA), eV:	-9.39(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[cyano(hydroxy)methyl]phenyl] 4-(4-octan-2-yloxyphenyl)benzoate

Drug info:

PubChemData

Smile

CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C(C#N)O

DOS

IR

Vibrations