Geometry & MOs

Info

ID:	170026
PubChem CID:	75184521
Reduced:	NO11C34H55 (1)
Stoich.:	AB11C34D55 (1)
Weight, g/mol:	481.214761
ΔH_f, kcal/mol:	-470.82
Dipole, Da:	7.7
IP(EA), eV:	-9.31(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6-(4-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine

Drug info:

PubChemData

Smile

CCC(C(C)C1C(O1)C2C(OCCN2)(C)C=CC=C(C)C3C(C=CC(C(CCC(CC(=O)O3)O)(C)O)OC(=O)C)C)OC.C(=O)O

DOS

IR

Vibrations