Geometry & MOs

Info

ID:	425537
PubChem CID:	135126655
Reduced:	N3C13H13 (1)
Stoich.:	A3B13C13 (1)
Weight, g/mol:	333.168856
ΔH_f, kcal/mol:	66.06
Dipole, Da:	4.87
IP(EA), eV:	-10.1(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid

Drug info:

PubChemData

Smile

C1CC(=CC2C1CCC3=NC=NC=C23)C#N

DOS

IR

Vibrations