Geometry & MOs

Info

ID:	193494
PubChem CID:	78400269
Reduced:	BrN2O2H23C26 (1)
Stoich.:	AB2C2D23E26 (1)
Weight, g/mol:	347.08254
ΔH_f, kcal/mol:	6.25
Dipole, Da:	6.87
IP(EA), eV:	-8.28(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-(2-chloroanilino)-4aH-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)N(C(=CC=C3C=C(C=CC3=O)Br)N2)C4=CC5=CC=CC=C5C=C4

DOS

IR

Vibrations