Geometry & MOs

Info

ID:	396887
PubChem CID:	135029391
Reduced:	ON2H21C22 (1)
Stoich.:	AB2C21D22 (1)
Weight, g/mol:	409.153875
ΔH_f, kcal/mol:	48.15
Dipole, Da:	3.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.207231
Charge, e:	0

Chem-info

IUPAC name:

4-formyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

Drug info:

PubChemData

Smile

C[C+]1C=C2C[N+]3=CC=CC=C3C(C2(C4=CC5=CC=CC=[N+]5C=C41)C)O

DOS

IR

Vibrations