Geometry & MOs

Info

ID:	418970
PubChem CID:	135107235
Reduced:	SN2O3C18H22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	326.163043
ΔH_f, kcal/mol:	-84.94
Dipole, Da:	7.83
IP(EA), eV:	-9.8(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)S(=O)(=O)N[C@H]2COC[C@H]2CC3=CC=NC=C3)C

DOS

IR

Vibrations