Geometry & MOs

Info

ID:	321866
PubChem CID:	126667095
Reduced:	O3N8C26H30 (1)
Stoich.:	A3B8C26D30 (1)
Weight, g/mol:	495.183044
ΔH_f, kcal/mol:	68.8
Dipole, Da:	9.92
IP(EA), eV:	-8.04(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)phenyl]formamide

Drug info:

PubChemData

Smile

CN1C=C(C2=C1C=CC=N2)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)N5CCC[C@H]5CN(C)C)[N+](=O)[O-]

DOS

IR

Vibrations