Geometry & MOs

Info

ID:	447205
PubChem CID:	135281167
Reduced:	BrO2N4H11C15 (1)
Stoich.:	AB2C4D11E15 (1)
Weight, g/mol:	451.212058
ΔH_f, kcal/mol:	81.81
Dipole, Da:	3.83
IP(EA), eV:	-9.07(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinazolin-2-amine

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)[N+](=O)[O-])CNC2=NC=C3C=C(C=CC3=N2)Br

DOS

IR

Vibrations