Geometry & MOs

Info

ID:	173270
PubChem CID:	75613938
Reduced:	O3N4C14H16 (1)
Stoich.:	A3B4C14D16 (1)
Weight, g/mol:	422.167808
ΔH_f, kcal/mol:	-57.63
Dipole, Da:	8.26
IP(EA), eV:	-9.24(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(1-tert-butyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethyl]-4-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)NC2=CC=CC(=C2)C3=NN=CO3)CO

DOS

IR

Vibrations