Geometry & MOs

Info

ID:	443766
PubChem CID:	135259955
Reduced:	O3N4C27H36 (1)
Stoich.:	A3B4C27D36 (1)
Weight, g/mol:	366.194343
ΔH_f, kcal/mol:	-80.83
Dipole, Da:	5.68
IP(EA), eV:	-8.49(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-4-[(3-formylphenyl)methyl]-3,5-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)C)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations