Geometry & MOs

Info

ID:	422453
PubChem CID:	135117854
Reduced:	SO2N4C17H22 (1)
Stoich.:	AB2C4D17E22 (1)
Weight, g/mol:	316.164774
ΔH_f, kcal/mol:	-24.27
Dipole, Da:	6.6
IP(EA), eV:	-9.45(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)CC1=NC(=CS1)C(=O)N[C@@H]2COC[C@H]2CC3=CC=NC=C3

DOS

IR

Vibrations