Geometry & MOs

Info

ID:	181511
PubChem CID:	76753914
Reduced:	SSi3O6C62H86 (1)
Stoich.:	AB3C6D62E86 (1)
Weight, g/mol:	383.126991
ΔH_f, kcal/mol:	-347.55
Dipole, Da:	5.78
IP(EA), eV:	-8.01(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3-methyl-2-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one

Drug info:

Smile

CC1=C(C(=C(C=C1)C2=CC=CC=C2)C(CCC3C(OC(O3)(C)C)C(C=CC(C)C(C)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SC6=CC=CC=C6)C(=O)OCC[Si](C)(C)C

DOS

IR

Vibrations