Geometry & MOs

Info

ID:	443777
PubChem CID:	135259977
Reduced:	F3O3N4C28H35 (1)
Stoich.:	A3B3C4D28E35 (1)
Weight, g/mol:	525.33667
ΔH_f, kcal/mol:	-242.07
Dipole, Da:	3.49
IP(EA), eV:	-8.99(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)C2=CC=CC(=C2)CN3CCN(CC3)CC(F)(F)F)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)C2=CC=CC(=C2)CN3CCN(CC3)CC(F)(F)F)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):