Geometry & MOs

Info

ID:	168237
PubChem CID:	74939332
Reduced:	BrSN2O5H14C22 (1)
Stoich.:	ABC2D5E14F22 (1)
Weight, g/mol:	484.140964
ΔH_f, kcal/mol:	-41.85
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784781
Charge, e:	-1

Chem-info

IUPAC name:

2-[1-cyano-2-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]quinazolin-4-olate

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=CC(=C2)C(=C3C(N(C(=O)C3=O)C4=NC=CS4)C5=CC(=CC=C5)Br)[O-]

DOS

IR

Vibrations