Geometry & MOs

Info

ID:	374486
PubChem CID:	131330288
Reduced:	SO3H10C11 (1)
Stoich.:	AB3C10D11 (1)
Weight, g/mol:	189.090212
ΔH_f, kcal/mol:	-86.54
Dipole, Da:	5.94
IP(EA), eV:	-8.98(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-methyl-4-oxo-6,7-dihydro-5H-indazol-6-yl)acetonitrile

Drug info:

PubChemData

Smile

CC1=C(C2=C(S1)C(=CC=C2)C(=O)O)OC

DOS

IR

Vibrations