Geometry & MOs

Info

ID:	297252
PubChem CID:	117614167
Reduced:	SO4N6C25H30 (1)
Stoich.:	AB4C6D25E30 (1)
Weight, g/mol:	413.166331
ΔH_f, kcal/mol:	-64.77
Dipole, Da:	2.88
IP(EA), eV:	-9.32(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-2-[3-[4-(2,2-difluoro-1-hydroxyethyl)anilino]-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(CCO)N1CC2=C(S1(=O)=O)C=CC(=C2)NC3=C4C(=CC=NC4=O)N(N3)[C@H]5CCCC[C@@H]5C#N

DOS

IR

Vibrations