Geometry & MOs

Info

ID:	37201
PubChem CID:	8018223
Reduced:	N3O6H17C20 (1)
Stoich.:	A3B6C17D20 (1)
Weight, g/mol:	321.136493
ΔH_f, kcal/mol:	-93.46
Dipole, Da:	2.92
IP(EA), eV:	-8.48(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-cyanobenzoate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)COC(=O)C3=CC=C(C=C3)C#N

DOS

IR

Vibrations