Geometry & MOs

Info

ID:	128758
PubChem CID:	51057199
Reduced:	NSO3C17H17 (1)
Stoich.:	ABC3D17E17 (1)
Weight, g/mol:	396.086781
ΔH_f, kcal/mol:	-65.97
Dipole, Da:	4.72
IP(EA), eV:	-8.72(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-phenoxy-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC

DOS

IR

Vibrations