Geometry & MOs

Info

ID:	414083
PubChem CID:	135087037
Reduced:	N4O7H18C20 (1)
Stoich.:	A4B7C18D20 (1)
Weight, g/mol:	278.167065
ΔH_f, kcal/mol:	-28.3
Dipole, Da:	8.37
IP(EA), eV:	-8.7(-1.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-yn-1-ol

Drug info:

PubChemData

Smile

CCOC(=O)/C(=N\OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])/CCC2=CNC3=CC=CC=C32

DOS

IR

Vibrations