Geometry & MOs

Info

ID:	170549
PubChem CID:	75250273
Reduced:	N3O4H21C22 (1)
Stoich.:	A3B4C21D22 (1)
Weight, g/mol:	446.102431
ΔH_f, kcal/mol:	-108.5
Dipole, Da:	9.31
IP(EA), eV:	-8.82(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-N-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-3-phenylthieno[2,3-c]pyrazole-5-carboxamide

Drug info:

PubChemData

Smile

CCC1(CC(=O)OCC2=C1C=C3C4=NC5=CC=CC(=C5C(=C4CN3C2=O)C)N)O

DOS

IR

Vibrations