Geometry & MOs

Info

ID:	443796
PubChem CID:	135260004
Reduced:	O2N3C25H29 (1)
Stoich.:	A2B3C25D29 (1)
Weight, g/mol:	386.13972
ΔH_f, kcal/mol:	-12.72
Dipole, Da:	6.03
IP(EA), eV:	-8.8(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC(=CC=C2)N3C=CC=C3)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations