Geometry & MOs

Info

ID:	780
PubChem CID:	3347
Reduced:	ClNO3H22C25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	419.128821
ΔH_f, kcal/mol:	-39.0
Dipole, Da:	2.32
IP(EA), eV:	-9.17(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations