Geometry & MOs

Info

ID:	443795
PubChem CID:	135260003
Reduced:	F2O2N3C25H31 (1)
Stoich.:	A2B2C3D25E31 (1)
Weight, g/mol:	403.225977
ΔH_f, kcal/mol:	-132.1
Dipole, Da:	5.11
IP(EA), eV:	-8.92(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC(=C2)CN3CC(C3)(F)F)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations