Geometry & MOs

Info

ID:	445601
PubChem CID:	135268451
Reduced:	FON6C27H31 (1)
Stoich.:	ABC6D27E31 (1)
Weight, g/mol:	486.243104
ΔH_f, kcal/mol:	48.3
Dipole, Da:	2.26
IP(EA), eV:	-8.68(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[5-[(5-ethyl-3-methyl-4H-azepin-2-yl)-methoxymethyl]-2-fluorophenyl]quinazolin-7-yl]morpholine

Drug info:

PubChemData

Smile

CC(C1=NN=C(C=C1)N(C)C)/C(=C/CC2=NC=NC3=C2C=CC(=C3)N4CCOCC4)/C=C\C(=C)F

DOS

IR

Vibrations