Geometry & MOs

Info

ID:	297200
PubChem CID:	117612836
Reduced:	SO4N5C26H31 (1)
Stoich.:	AB4C5D26E31 (1)
Weight, g/mol:	446.167808
ΔH_f, kcal/mol:	-68.79
Dipole, Da:	8.41
IP(EA), eV:	-9.23(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S)-3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

Drug info:

PubChemData

Smile

CC1(CCCC1S(=O)(=O)C2=CC=C(C=C2)NC3=C4C(=CC=NC4=O)N(N3)[C@@]5(CCCOC5)CC#N)C

DOS

IR

Vibrations