Geometry & MOs

Info

ID:	443763
PubChem CID:	135259946
Reduced:	F3O3N4H19C21 (1)
Stoich.:	A3B3C4D19E21 (1)
Weight, g/mol:	366.194343
ΔH_f, kcal/mol:	-135.41
Dipole, Da:	4.03
IP(EA), eV:	-9.24(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-4-[(2-formylphenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)CN2N=CC(=N2)NC(=O)CC3=CC=C(C=C3)C4(COC4)F)F)F

DOS

IR

Vibrations