Geometry & MOs

Info

ID:	84295
PubChem CID:	49865603
Reduced:	N2O2F3H19C26 (1)
Stoich.:	A2B2C3D19E26 (1)
Weight, g/mol:	503.28964
ΔH_f, kcal/mol:	-125.23
Dipole, Da:	8.31
IP(EA), eV:	-9.03(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(cyclopropylmethyl)-2-[6-[4-(4-methylpiperazin-1-yl)butoxy]-4-oxo-2-phenylquinazolin-3-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OC(F)(F)F)C2=C3C(=CC(=C2)COC4=CC=C(C=C4)CCC#N)C=CC=N3

DOS

IR

Vibrations