Geometry & MOs

Info

ID:	293786
PubChem CID:	117401851
Reduced:	NO3C15H17 (1)
Stoich.:	AB3C15D17 (1)
Weight, g/mol:	259.132077
ΔH_f, kcal/mol:	-102.65
Dipole, Da:	7.04
IP(EA), eV:	-9.61(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-3-[3-(4-methyltriazol-2-yl)phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1O)C#N)C2(CCCCC2)C(=O)O

DOS

IR

Vibrations