Geometry & MOs

Info

ID:	443687
PubChem CID:	135259765
Reduced:	SN4O5C27H36 (1)
Stoich.:	AB4C5D27E36 (1)
Weight, g/mol:	460.272593
ΔH_f, kcal/mol:	-165.07
Dipole, Da:	8.4
IP(EA), eV:	-8.91(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)C2=CC=C(C=C2)CN3CCN(CC3)S(=O)(=O)C)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations