Geometry & MOs

Info

ID:	428092
PubChem CID:	135166046
Reduced:	SN4H28C47 (1)
Stoich.:	AB4C28D47 (1)
Weight, g/mol:	338.174276
ΔH_f, kcal/mol:	262.98
Dipole, Da:	2.18
IP(EA), eV:	-8.31(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5,6-dimethylpyridin-3-yl)-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)N5C6=C(C7=C(C=C6)SC8=CC=CC=C87)C9=C5C1=CC=CC=C1C1=CC=CC=C19

DOS

IR

Vibrations