Geometry & MOs

Info

ID:	443753
PubChem CID:	135259920
Reduced:	N3O4C26H35 (1)
Stoich.:	A3B4C26D35 (1)
Weight, g/mol:	474.288243
ΔH_f, kcal/mol:	-132.95
Dipole, Da:	6.68
IP(EA), eV:	-8.8(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2R,6S)-4-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC(=C2)CN3CCOCC3)C)CC4=CC(=C(C=C4)C(=O)O)O

DOS

IR

Vibrations