Geometry & MOs

Info

ID:	193060
PubChem CID:	78337596
Reduced:	Cl2O5N6H27C30 (1)
Stoich.:	A2B5C6D27E30 (1)
Weight, g/mol:	407.022832
ΔH_f, kcal/mol:	-48.39
Dipole, Da:	10.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.945029
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-oxo-4aH-quinazolin-2-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(=O)NN=CC2=CC(=C(C=C2)OC3=[N+](C4C(=N3)N(C(=O)N(C4=O)C)C)CC5=C(C=C(C=C5)Cl)Cl)OC

DOS

IR

Vibrations