Geometry & MOs

Info

ID:	443759
PubChem CID:	135259942
Reduced:	F2O3N6C22H24 (1)
Stoich.:	A2B3C6D22E24 (1)
Weight, g/mol:	478.07534
ΔH_f, kcal/mol:	-102.13
Dipole, Da:	2.06
IP(EA), eV:	-8.39(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2N=CC(=N2)NC(=O)CC3=CN=C(C=C3)N4CCC(C4)(F)F)OC

DOS

IR

Vibrations