Geometry & MOs

Info

ID:	380663
PubChem CID:	134971183
Reduced:	SN3O4C28H34 (2)
Stoich.:	AB3C4D28E34 (2)
Weight, g/mol:	233.116427
ΔH_f, kcal/mol:	-180.09
Dipole, Da:	4.18
IP(EA), eV:	-8.58(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(dimethylamino)-1,2-dimethylindazol-2-ium-3-carboxylate

Drug info:

Smile

CC(=C)C(=O)OCCSCCC1CN2CC[C@@H]1CC2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C=C5)O[C@@H]([C@@H]6CC7CCN6CC7CCSCCOC(=O)C(=C)C)C8=C9C=C(C=CC9=NC=C8)OC

DOS

IR

Vibrations