Geometry & MOs

Info

ID:	443804
PubChem CID:	135260028
Reduced:	N2O3C23H28 (1)
Stoich.:	A2B3C23D28 (1)
Weight, g/mol:	439.263506
ΔH_f, kcal/mol:	-97.07
Dipole, Da:	2.87
IP(EA), eV:	-8.77(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2)C)C(=O)C3=CC=C(C=C3)CCC(=O)O

DOS

IR

Vibrations