Geometry & MOs

Info

ID:	409808
PubChem CID:	135082594
Reduced:	LiO2C13H17 (1)
Stoich.:	AB2C13D17 (1)
Weight, g/mol:	393.074956
ΔH_f, kcal/mol:	-76.77
Dipole, Da:	8.12
IP(EA), eV:	-7.66(1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[2,5-dinitro-4-(2-phenylethynyl)phenyl]ethynyl]benzonitrile

Drug info:

PubChemData

Smile

[Li+].C[C@@H]1CC(O[C@@H](O1)C2=CC=CC=[C-]2)(C)C

DOS

IR

Vibrations