Geometry & MOs

Info

ID:	140728
PubChem CID:	52747684
Reduced:	ClN2O4C22H28 (1)
Stoich.:	AB2C4D22E28 (1)
Weight, g/mol:	368.190006
ΔH_f, kcal/mol:	-107.92
Dipole, Da:	7.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757568
Charge, e:	0

Chem-info

IUPAC name:

(1R)-1-(3-fluorophenyl)-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanol

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)NC(=O)C[NH+]2CCC[C@@H]2CC3=CC=CC=C3Cl

DOS

IR

Vibrations