Geometry & MOs

Info

ID:	427749
PubChem CID:	135161985
Reduced:	SO3C17H32 (1)
Stoich.:	AB3C17D32 (1)
Weight, g/mol:	532.204588
ΔH_f, kcal/mol:	-161.63
Dipole, Da:	4.13
IP(EA), eV:	-9.12(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[hydroxy(methoxy)methyl]-4-[3-[[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile

Drug info:

PubChemData

Smile

CCC(C)(CC)CC(CC(=O)OS)(C=O)C(C)(CC)CC

DOS

IR

Vibrations