Geometry & MOs

Info

ID:	83788
PubChem CID:	49861369
Reduced:	ClN2O2C12H23 (1)
Stoich.:	AB2C2D12E23 (1)
Weight, g/mol:	507.347235
ΔH_f, kcal/mol:	-115.33
Dipole, Da:	9.02
IP(EA), eV:	-9.58(1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxycyclohexanecarbonyl)cyclohexyl]ethenyl]azepan-3-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC(CC1CC(C(CC1OC)C#N)OC)N.Cl

DOS

IR

Vibrations