Geometry & MOs

Info

ID:	443742
PubChem CID:	135259892
Reduced:	FN2O2C21H25 (1)
Stoich.:	AB2C2D21E25 (1)
Weight, g/mol:	404.209993
ΔH_f, kcal/mol:	-89.62
Dipole, Da:	7.24
IP(EA), eV:	-8.91(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2)C)CC3=CC(=C(C=C3)C(=O)O)F

DOS

IR

Vibrations