Geometry & MOs

Info

ID:	188004
PubChem CID:	77653144
Reduced:	ClN2S2O5C26H27 (1)
Stoich.:	AB2C2D5E26F27 (1)
Weight, g/mol:	513.229742
ΔH_f, kcal/mol:	-148.41
Dipole, Da:	2.32
IP(EA), eV:	-8.78(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7a-[4-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]-3aH-1-benzofuran-3-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)SCC(=O)NC2C3N(C2=O)C(=C(CS3)CCl)C(=O)OCC4=CC=C(C=C4)OC)C

DOS

IR

Vibrations