Geometry & MOs

Info

ID:	443739
PubChem CID:	135259881
Reduced:	N2O4C25H26 (1)
Stoich.:	A2B4C25D26 (1)
Weight, g/mol:	304.215078
ΔH_f, kcal/mol:	-92.7
Dipole, Da:	5.59
IP(EA), eV:	-8.99(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-4-butyl-3,5-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=C3C4=CC=CO4

DOS

IR

Vibrations