Geometry & MOs

Info

ID:	443771
PubChem CID:	135259967
Reduced:	F2O3N5H19C22 (1)
Stoich.:	A2B3C5D19E22 (1)
Weight, g/mol:	397.182398
ΔH_f, kcal/mol:	-58.06
Dipole, Da:	4.81
IP(EA), eV:	-9.35(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2R,6S)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C1C(CO1)(COC2=CC=C(C=C2)CC(=O)NC3=NN(N=C3)CC4=CC(=C(C=C4)C#N)F)F

DOS

IR

Vibrations