Geometry & MOs

Info

ID:	443727
PubChem CID:	135259859
Reduced:	FN2O2C21H25 (1)
Stoich.:	AB2C2D21E25 (1)
Weight, g/mol:	492.310041
ΔH_f, kcal/mol:	-88.03
Dipole, Da:	5.48
IP(EA), eV:	-8.87(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-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)C)CC3=C(C=C(C=C3)C(=O)O)F

DOS

IR

Vibrations