Geometry & MOs

Info

ID:	326113
PubChem CID:	126686525
Reduced:	PSN2O3C20H25 (1)
Stoich.:	ABC2D3E20F25 (1)
Weight, g/mol:	308.104859
ΔH_f, kcal/mol:	-139.85
Dipole, Da:	10.73
IP(EA), eV:	-8.52(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-phenylethynyl)-2-propan-2-yloxycarbonylbenzoic acid

Drug info:

PubChemData

Smile

CCCCN1C=C[N+](=C1)C.C1=CC=C(C=C1)OP(=S)([O-])OC2=CC=CC=C2

DOS

IR

Vibrations