Geometry & MOs

Info

ID:	82677
PubChem CID:	49856329
Reduced:	ClFSN3O3H19C28 (1)
Stoich.:	ABCD3E3F19G28 (1)
Weight, g/mol:	525.125547
ΔH_f, kcal/mol:	-27.2
Dipole, Da:	6.24
IP(EA), eV:	-8.69(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(S5)/C=C/C(=O)O)Cl

DOS

IR

Vibrations