Geometry & MOs

Info

ID:	143461
PubChem CID:	53212288
Reduced:	NSO3H15C17 (1)
Stoich.:	ABC3D15E17 (1)
Weight, g/mol:	221.080041
ΔH_f, kcal/mol:	-77.23
Dipole, Da:	3.4
IP(EA), eV:	-9.27(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)N1C2=C(C=CC(=C2)C(=O)O)SC3=CC=CC=C3C1=O

DOS

IR

Vibrations