Geometry & MOs

Info

ID:	413305
PubChem CID:	135086253
Reduced:	NSeH31C33 (1)
Stoich.:	ABC31D33 (1)
Weight, g/mol:	280.14633
ΔH_f, kcal/mol:	151.0
Dipole, Da:	0.79
IP(EA), eV:	-8.59(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1-hydroxy-4,4-dimethyl-1-phenylpent-2-ynyl)phenol

Drug info:

PubChemData

Smile

CCCCC(C#CC=NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[Se]C4=CC=CC=C4

DOS

IR

Vibrations