Geometry & MOs

Info

ID:	82368
PubChem CID:	49855948
Reduced:	N5O5H29C30 (1)
Stoich.:	A5B5C29D30 (1)
Weight, g/mol:	615.183731
ΔH_f, kcal/mol:	-96.3
Dipole, Da:	6.12
IP(EA), eV:	-8.59(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-(2-aminophenyl)-3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1COCCN1CC(=O)NC2=C3C4=CC=CC=C4OC3=C(C=C2)C5=CC=CN6C5=NC(=CC6=O)N7CCOCC7

DOS

IR

Vibrations