Geometry & MOs

Info

ID:	297253
PubChem CID:	117614176
Reduced:	F2O2N5C21H21 (1)
Stoich.:	A2B2C5D21E21 (1)
Weight, g/mol:	467.199111
ΔH_f, kcal/mol:	-75.76
Dipole, Da:	5.57
IP(EA), eV:	-9.11(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R)-2-[3-(4-tert-butylsulfonylanilino)-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]cycloheptane-1-carbonitrile

Drug info:

PubChemData

Smile

C1CC[C@@H]([C@H](C1)C#N)N2C3=CC=NC(=O)C3=C(N2)NC4=CC=C(C=C4)C(C(F)F)O

DOS

IR

Vibrations