Geometry & MOs

Info

ID:	447203
PubChem CID:	135281148
Reduced:	BrO3N4C14H15 (1)
Stoich.:	AB3C4D14E15 (1)
Weight, g/mol:	485.173086
ΔH_f, kcal/mol:	-64.61
Dipole, Da:	4.29
IP(EA), eV:	-8.85(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COCC(N1C(=O)O)CNC2=NC=C3C=C(C=CC3=N2)Br

DOS

IR

Vibrations