Geometry & MOs

Info

ID:	417338
PubChem CID:	135092421
Reduced:	NO2C8H11 (2)
Stoich.:	AB2C8D11 (2)
Weight, g/mol:	333.125946
ΔH_f, kcal/mol:	-162.47
Dipole, Da:	1.25
IP(EA), eV:	-9.52(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CNC(=O)CN1CC[C@]([C@H](C1)O)(CC2=CC=CC=C2)C(=O)O

DOS

IR

Vibrations