Geometry & MOs

Info

ID:	58978
PubChem CID:	24770061
Reduced:	NOSC11H16 (2)
Stoich.:	ABCD11E16 (2)
Weight, g/mol:	547.195249
ΔH_f, kcal/mol:	-41.19
Dipole, Da:	2.12
IP(EA), eV:	-8.72(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CC[C@@H]([C@H](C1)O[C@@H]2[C@@]3(CN=C(S3)SC)C4=CC=CC=C4N2OC)C(C)C

DOS

IR

Vibrations