Geometry & MOs

Info

ID:	213132
PubChem CID:	81062966
Reduced:	N4O5C10H14 (1)
Stoich.:	A4B5C10D14 (1)
Weight, g/mol:	240.12224
ΔH_f, kcal/mol:	-98.56
Dipole, Da:	8.16
IP(EA), eV:	-10.6(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)CN1C=CC(=N1)[N+](=O)[O-]

DOS

IR

Vibrations