Geometry & MOs

Info

ID:	443794
PubChem CID:	135260001
Reduced:	ON5C11H11 (1)
Stoich.:	AB5C11D11 (1)
Weight, g/mol:	443.238434
ΔH_f, kcal/mol:	80.39
Dipole, Da:	4.25
IP(EA), eV:	-9.09(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-4-[[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CN2N=CC(=N2)N)C#N

DOS

IR

Vibrations