Geometry & MOs

Info

ID:	53235
PubChem CID:	14709838
Reduced:	NO6C32H43 (1)
Stoich.:	AB6C32D43 (1)
Weight, g/mol:	537.309038
ΔH_f, kcal/mol:	-228.65
Dipole, Da:	8.12
IP(EA), eV:	-9.44(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(S)-[(2S)-2-butoxypropanoyl]oxy-cyanomethyl]phenyl] 4-decoxybenzoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations