Geometry & MOs

Info

ID:	137250
PubChem CID:	52176904
Reduced:	F2O2N5H18C19 (1)
Stoich.:	A2B2C5D18E19 (1)
Weight, g/mol:	352.086821
ΔH_f, kcal/mol:	-49.95
Dipole, Da:	4.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.035488
Charge, e:	1

Chem-info

IUPAC name:

5-benzyl-3-oxo-N-(1,3-thiazol-2-yl)-1,2-dihydropyrazolo[4,3-c]pyridin-5-ium-7-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=NO1)C2=C[NH+]=C(C=C2)N3CCN(CC3)C(=O)C4=C(C=CC=C4F)F

DOS

IR

Vibrations