Geometry & MOs

Info

ID:	399239
PubChem CID:	135039036
Reduced:	NO2C17H23 (1)
Stoich.:	AB2C17D23 (1)
Weight, g/mol:	250.062994
ΔH_f, kcal/mol:	-49.84
Dipole, Da:	3.09
IP(EA), eV:	-9.08(0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3-formylphenyl)ethynyl]benzoic acid

Drug info:

PubChemData

Smile

CCOC(=O)[C@]1([C@H]([C@@H](N1C)C)C2=CC=CC=C2)CC=C

DOS

IR

Vibrations