Geometry & MOs

Info

ID:	125986
PubChem CID:	50946875
Reduced:	O2S2N4C13H16 (1)
Stoich.:	A2B2C4D13E16 (1)
Weight, g/mol:	390.180424
ΔH_f, kcal/mol:	6.14
Dipole, Da:	3.7
IP(EA), eV:	-8.47(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-hydroxyphenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-4,5-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

Drug info:

PubChemData

Smile

CC1=NN=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC=CS3

DOS

IR

Vibrations