Geometry & MOs

Info

ID:	120882
PubChem CID:	50748373
Reduced:	BrON5C20H24 (1)
Stoich.:	ABC5D20E24 (1)
Weight, g/mol:	391.180839
ΔH_f, kcal/mol:	14.17
Dipole, Da:	3.26
IP(EA), eV:	-8.7(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-fluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide

Drug info:

PubChemData

Smile

CC1=NC(=CC(=N1)N2CCN(CC2)C(=O)C3=CC(=CC=C3)Br)N4CCCC4

DOS

IR

Vibrations