Geometry & MOs

Info

ID:	373436
PubChem CID:	131315290
Reduced:	NO3C11H11 (1)
Stoich.:	AB3C11D11 (1)
Weight, g/mol:	205.073893
ΔH_f, kcal/mol:	-87.15
Dipole, Da:	5.5
IP(EA), eV:	-10.54(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyano-6-ethyl-3-(hydroxymethyl)benzoic acid

Drug info:

PubChemData

Smile

CCC1=C(C(=C(C=C1)C(=O)O)CO)C#N

DOS

IR

Vibrations