Geometry & MOs

Info

ID:	49367
PubChem CID:	11532925
Reduced:	NO6H25C28 (1)
Stoich.:	AB6C25D28 (1)
Weight, g/mol:	471.158292
ΔH_f, kcal/mol:	-110.05
Dipole, Da:	4.99
IP(EA), eV:	-8.78(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-cyanophenyl)methyl]-4-[[3-[(3-cyanophenyl)methyl]benzoyl]amino]benzoic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C(=CN2/C=C/C(=O)C3=CC=CC=C3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

DOS

IR

Vibrations