Geometry & MOs

Info

ID:	379746
PubChem CID:	134463790
Reduced:	ClON4C14H15 (1)
Stoich.:	ABC4D14E15 (1)
Weight, g/mol:	631.238389
ΔH_f, kcal/mol:	102.59
Dipole, Da:	5.32
IP(EA), eV:	-8.93(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[7-(4-chlorophenyl)-2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

Drug info:

PubChemData

Smile

C=C1/C=C\C=NC/C(=N/NC2=NC(=CC=C2)Cl)/CCO1

DOS

IR

Vibrations