Geometry & MOs

Info

ID:	327461
PubChem CID:	126689967
Reduced:	ClN2O2C13H13 (1)
Stoich.:	AB2C2D13E13 (1)
Weight, g/mol:	540.00001
ΔH_f, kcal/mol:	-47.27
Dipole, Da:	1.54
IP(EA), eV:	-9.56(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)quinazolin-6-yl]but-2-enamide

Drug info:

PubChemData

Smile

CC1/C(=C\C2=C(C=CC(=C2)Cl)C)/C(=O)NNC1=O

DOS

IR

Vibrations