Geometry & MOs

Info

ID:	445707
PubChem CID:	135269008
Reduced:	F3N3O7C28H32 (1)
Stoich.:	A3B3C7D28E32 (1)
Weight, g/mol:	497.264254
ΔH_f, kcal/mol:	-395.89
Dipole, Da:	8.99
IP(EA), eV:	-9.15(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3E)-5-[2,4-difluoro-5-(7-heptylquinazolin-4-yl)phenyl]-3-methylhepta-1,3,6-trien-4-yl]prop-2-yn-1-imine

Drug info:

PubChemData

Smile

CN1C2=C(CCC(C(=N2)OC3=CC(=CCC3)OC(F)(F)F)CC4=CC(=CC=C4)OC)C(=O)N(C1=O)CCOCCO

DOS

IR

Vibrations