Geometry & MOs

Info

ID:	443703
PubChem CID:	135259785
Reduced:	N3O3C26H27 (1)
Stoich.:	A3B3C26D27 (1)
Weight, g/mol:	304.178693
ΔH_f, kcal/mol:	-50.81
Dipole, Da:	4.36
IP(EA), eV:	-9.09(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-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=CC=NC=C4

DOS

IR

Vibrations