Geometry & MOs

Info

ID:	53233
PubChem CID:	14709836
Reduced:	NO5C31H33 (1)
Stoich.:	AB5C31D33 (1)
Weight, g/mol:	537.309038
ΔH_f, kcal/mol:	-137.76
Dipole, Da:	6.38
IP(EA), eV:	-8.93(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-butoxypropanoyloxy(cyano)methyl]phenyl] 4-decoxybenzoate

Drug info:

PubChemData

Smile

CCCCC(=O)O[C@@H](C#N)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OC[C@@H](C)CC

DOS

IR

Vibrations