Geometry & MOs

Info

ID:	31970
PubChem CID:	3726094
Reduced:	ClO2N3C17H20 (1)
Stoich.:	AB2C3D17E20 (1)
Weight, g/mol:	419.05209
ΔH_f, kcal/mol:	-25.12
Dipole, Da:	4.68
IP(EA), eV:	-9.46(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-phenylprop-2-enenitrile

Drug info:

PubChemData

Smile

CC1CCCN(C1)C(=O)CCC2=NC(=NO2)C3=CC=CC=C3Cl

DOS

IR

Vibrations