Geometry & MOs

Info

ID:	443715
PubChem CID:	135259815
Reduced:	N3O3C26H27 (1)
Stoich.:	A3B3C26D27 (1)
Weight, g/mol:	420.241293
ΔH_f, kcal/mol:	-50.64
Dipole, Da:	5.15
IP(EA), eV:	-9.05(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2R,6S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)C(=O)O)C)C(=O)C3=CC=CC(=C3)C4=CN=CC=C4

DOS

IR

Vibrations