Geometry & MOs

Info

ID:	321878
PubChem CID:	126667159
Reduced:	ClF2O3N6C21H21 (1)
Stoich.:	AB2C3D6E21F21 (1)
Weight, g/mol:	497.162309
ΔH_f, kcal/mol:	-132.62
Dipole, Da:	8.93
IP(EA), eV:	-9.03(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COC[C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)Cl)F)F)O

DOS

IR

Vibrations