Geometry & MOs

Info

ID:	443815
PubChem CID:	135260060
Reduced:	ON5C11H11 (1)
Stoich.:	AB5C11D11 (1)
Weight, g/mol:	514.261377
ΔH_f, kcal/mol:	80.67
Dipole, Da:	6.37
IP(EA), eV:	-8.97(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-3,5-dimethyl-4-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2N=CC(=N2)N)C#N

DOS

IR

Vibrations