Geometry & MOs

Info

ID:	443774
PubChem CID:	135259973
Reduced:	N3O3C22H27 (1)
Stoich.:	A3B3C22D27 (1)
Weight, g/mol:	478.294391
ΔH_f, kcal/mol:	-94.62
Dipole, Da:	6.02
IP(EA), eV:	-8.76(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-4-[[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-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)NC3=CC=CC=C3C

DOS

IR

Vibrations