Geometry & MOs

Info

ID:	443740
PubChem CID:	135259883
Reduced:	NOC9H14 (2)
Stoich.:	ABC9D14 (2)
Weight, g/mol:	404.209993
ΔH_f, kcal/mol:	-83.72
Dipole, Da:	6.53
IP(EA), eV:	-8.4(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-4-[[2-(furan-3-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCCCN1[C@@H](CN(C[C@@H]1C)CC2=CC=C(C=C2)C(=O)O)C

DOS

IR

Vibrations