Geometry & MOs

Info

ID:	420300
PubChem CID:	135112323
Reduced:	ClNO5C19H24 (1)
Stoich.:	ABC5D19E24 (1)
Weight, g/mol:	375.125277
ΔH_f, kcal/mol:	-199.38
Dipole, Da:	4.34
IP(EA), eV:	-9.5(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzenesulfonyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)OCC(=O)N2CC[C@@H]([C@@](C2)(CC3CC3)C(=O)O)O

DOS

IR

Vibrations