Geometry & MOs

Info

ID:	82785
PubChem CID:	49856521
Reduced:	O5N6C36H40 (1)
Stoich.:	A5B6C36D40 (1)
Weight, g/mol:	525.125547
ΔH_f, kcal/mol:	-118.6
Dipole, Da:	5.52
IP(EA), eV:	-8.82(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC(C)NC(=O)CN1CCN(CC1)CC(=O)NC2=C3C4=CC=CC=C4OC3=C(C=C2)C5=CC=CC6=C5NC(=CC6=O)N7CCOCC7

DOS

IR

Vibrations