Geometry & MOs

Info

ID:	321935
PubChem CID:	126667409
Reduced:	ON4C5H8 (1)
Stoich.:	AB4C5D8 (1)
Weight, g/mol:	489.212452
ΔH_f, kcal/mol:	94.5
Dipole, Da:	4.05
IP(EA), eV:	-9.5(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,2-benzoxazol-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

C1CC(C1)(CN=[N+]=[N-])N=O

DOS

IR

Vibrations