Geometry & MOs

Info

ID:	332866
PubChem CID:	127251290
Reduced:	O3N6C23H32 (1)
Stoich.:	A3B6C23D32 (1)
Weight, g/mol:	433.247775
ΔH_f, kcal/mol:	-87.32
Dipole, Da:	2.85
IP(EA), eV:	-8.56(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[3-(benzylamino)-1H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone

Drug info:

PubChemData

Smile

C1CCC(=O)N(CC1)CC(=O)N2CCC(C2)C3=NC4=C(C=C3)C(=NN4)NC5CCOCC5

DOS

IR

Vibrations