Geometry & MOs

Info

ID:	192238
PubChem CID:	78248183
Reduced:	ClSO2N4C21H22 (1)
Stoich.:	ABC2D4E21F22 (1)
Weight, g/mol:	303.121906
ΔH_f, kcal/mol:	12.11
Dipole, Da:	6.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.236802
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(3,4-dioxo-2-phenyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridin-6-yl)acetate

Drug info:

PubChemData

Smile

CC1CC(CN(C1)C2=NC3=CC=CC=C3N=C2[N-]S(=O)(=O)C4=CC=C(C=C4)Cl)C

DOS

IR

Vibrations