Geometry & MOs

Info

ID:	59002
PubChem CID:	24770206
Reduced:	SO3N4C17H24 (1)
Stoich.:	AB3C4D17E24 (1)
Weight, g/mol:	609.247284
ΔH_f, kcal/mol:	-64.4
Dipole, Da:	5.22
IP(EA), eV:	-8.62(-0.94)
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-benzyl-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

CCOCCOC(=O)/C(=C(\NCC1=CN=C(C=C1)N(C)C)/SC)/C#N

DOS

IR

Vibrations