Geometry & MOs

Info

ID:	179964
PubChem CID:	76559299
Reduced:	PN4O4C9H17 (1)
Stoich.:	AB4C4D9E17 (1)
Weight, g/mol:	456.127006
ΔH_f, kcal/mol:	-184.64
Dipole, Da:	8.69
IP(EA), eV:	-9.76(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-N-[1-[3-[5-(trifluoromethyl)benzimidazol-2-ylidene]-1,2-oxazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

CP(=O)(C)COC(CN1C=NC(=NC1=O)N)CO

DOS

IR

Vibrations