Geometry & MOs

Info

ID:	60149
PubChem CID:	26675776
Reduced:	N2O6H22C23 (1)
Stoich.:	A2B6C22D23 (1)
Weight, g/mol:	398.090272
ΔH_f, kcal/mol:	-115.05
Dipole, Da:	5.72
IP(EA), eV:	-8.61(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxymethyl]benzonitrile

Drug info:

PubChemData

Smile

CCCC1=CC(=O)OC2=C1C=CC(=C2)OCC3=NC(=NO3)C4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations