Geometry & MOs

Info

ID:	443710
PubChem CID:	135259796
Reduced:	FON3C11H12 (2)
Stoich.:	ABC3D11E12 (2)
Weight, g/mol:	439.263506
ΔH_f, kcal/mol:	-80.56
Dipole, Da:	4.69
IP(EA), eV:	-8.88(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)CN2N=CC(=N2)NC(=O)CC3=CN=C(C=C3)N4CCC(C4)(F)F

DOS

IR

Vibrations