Geometry & MOs

Info

ID:	443686
PubChem CID:	135259764
Reduced:	O3N4C30H44 (1)
Stoich.:	A3B4C30D44 (1)
Weight, g/mol:	528.240641
ΔH_f, kcal/mol:	-105.46
Dipole, Da:	8.21
IP(EA), eV:	-8.26(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC(=C2)CN3CCN(CC3)CC(C)(C)O)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations