Geometry & MOs

Info

ID:	321855
PubChem CID:	126667084
Reduced:	SN3O3H9C12 (1)
Stoich.:	AB3C3D9E12 (1)
Weight, g/mol:	461.181152
ΔH_f, kcal/mol:	7.09
Dipole, Da:	3.18
IP(EA), eV:	-9.66(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=NC=CC(=N1)C2=NOC3=CC=CC=C32

DOS

IR

Vibrations