Geometry & MOs

Info

ID:	229014
PubChem CID:	87566778
Reduced:	ClON2S2C11H15 (1)
Stoich.:	ABC2D2E11F15 (1)
Weight, g/mol:	459.174039
ΔH_f, kcal/mol:	-34.24
Dipole, Da:	3.18
IP(EA), eV:	-9.29(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoic acid

Drug info:

PubChemData

Smile

CC(=O)SC\1CCNC/C1=C\C2=CN=CS2.Cl

DOS

IR

Vibrations