Geometry & MOs

Info

ID:	297262
PubChem CID:	117614275
Reduced:	O3N5C19H21 (1)
Stoich.:	A3B5C19D21 (1)
Weight, g/mol:	377.185175
ΔH_f, kcal/mol:	-23.27
Dipole, Da:	3.89
IP(EA), eV:	-8.56(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)NC2=NC3=NC(=CN=C3C=C2)N4CCOCC4)OC

DOS

IR

Vibrations