Geometry & MOs

Info

ID:	381670
PubChem CID:	134972468
Reduced:	NO3C30H41 (1)
Stoich.:	AB3C30D41 (1)
Weight, g/mol:	462.313395
ΔH_f, kcal/mol:	-37.95
Dipole, Da:	6.52
IP(EA), eV:	-8.78(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[2-(2-hydroxy-4-pentadecylphenyl)ethynyl]benzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC1=CC(=C(C=C1)C#CC2=CC(=C(C=C2)C)[N+](=O)[O-])O

DOS

IR

Vibrations