Geometry & MOs

Info

ID:	167525
PubChem CID:	74842280
Reduced:	BrClO2N5C21H31 (1)
Stoich.:	ABC2D5E21F31 (1)
Weight, g/mol:	441.185255
ΔH_f, kcal/mol:	-93.27
Dipole, Da:	5.78
IP(EA), eV:	-9.23(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-methyl-3-phenylprop-2-enamide

Drug info:

PubChemData

Smile

CC(C1NC2CC(CCC2C(=O)N1)Cl)N(CCN(C)C)C(=O)NC3=CC(=CC=C3)Br

DOS

IR

Vibrations