Geometry & MOs

Info

ID:	126242
PubChem CID:	50956658
Reduced:	SN2O2C18H20 (1)
Stoich.:	AB2C2D18E20 (1)
Weight, g/mol:	388.136925
ΔH_f, kcal/mol:	-7.9
Dipole, Da:	2.96
IP(EA), eV:	-8.68(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol

Drug info:

PubChemData

Smile

CCSCCN1C=NC(=C1C2=CC=C(O2)CO)C3=CC=CC=C3

DOS

IR

Vibrations