Geometry & MOs

Info

ID:	443802
PubChem CID:	135260018
Reduced:	FO2N5H20C22 (1)
Stoich.:	AB2C5D20E22 (1)
Weight, g/mol:	439.263506
ΔH_f, kcal/mol:	22.44
Dipole, Da:	6.96
IP(EA), eV:	-9.45(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC1)C2=CC=C(C=C2)CC(=O)NC3=NN(N=C3)CC4=CC(=C(C=C4)C#N)F

DOS

IR

Vibrations