Geometry & MOs

Info

ID:	421171
PubChem CID:	135115506
Reduced:	ClN2O4C16H17 (1)
Stoich.:	AB2C4D16E17 (1)
Weight, g/mol:	298.131742
ΔH_f, kcal/mol:	-147.26
Dipole, Da:	5.57
IP(EA), eV:	-8.99(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(C[C@@H]([C@@H]1O)C(=O)O)CC2=CC(=O)C3=C(N2)C=CC(=C3)Cl

DOS

IR

Vibrations