Geometry & MOs

Info

ID:	443701
PubChem CID:	135259782
Reduced:	N2O3C16H22 (1)
Stoich.:	A2B3C16D22 (1)
Weight, g/mol:	404.209993
ΔH_f, kcal/mol:	-115.08
Dipole, Da:	5.0
IP(EA), eV:	-9.25(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)C)C)CC2=CC=C(C=C2)C(=O)O

DOS

IR

Vibrations