Geometry & MOs

Info

ID:	443799
PubChem CID:	135260011
Reduced:	O2N3C26H29 (1)
Stoich.:	A2B3C26D29 (1)
Weight, g/mol:	400.15537
ΔH_f, kcal/mol:	-7.54
Dipole, Da:	6.7
IP(EA), eV:	-8.91(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2C3=CC=NC=C3)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations