Geometry & MOs

Info

ID:	441799
PubChem CID:	135244903
Reduced:	INC33H50 (1)
Stoich.:	ABC33D50 (1)
Weight, g/mol:	574.13859
ΔH_f, kcal/mol:	54.59
Dipole, Da:	2.51
IP(EA), eV:	-8.82(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2,3-diacetyloxy-3-[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]propyl] acetate

Drug info:

PubChemData

Smile

CCC(CC=C)CC1C[C@@H]1C2=CCC(CC2)N[C@@H]3/C=C\C\4(C/C4=C\CCC3C)C5(CC(C5)(C)C)I

DOS

IR

Vibrations