Geometry & MOs

Info

ID:	228942
PubChem CID:	87566311
Reduced:	FSN3O4C25H28 (1)
Stoich.:	ABC3D4E25F28 (1)
Weight, g/mol:	395.118274
ΔH_f, kcal/mol:	-117.07
Dipole, Da:	1.14
IP(EA), eV:	-8.89(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-3-[[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C\C2=NN(C=C2)CC(=O)OC)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations