Geometry & MOs

Info

ID:	445670
PubChem CID:	135268840
Reduced:	ClN4C26H31 (1)
Stoich.:	AB4C26D31 (1)
Weight, g/mol:	498.217952
ΔH_f, kcal/mol:	71.99
Dipole, Da:	4.47
IP(EA), eV:	-7.95(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]ethyl]pyridazin-3-yl]oxypropanenitrile

Drug info:

PubChemData

Smile

CCCN(C)C(=C)C1=C(N=C(N1CC2=CC=C(C=C2)Cl)CC3=CC=CC(=C3)C)NC=C

DOS

IR

Vibrations