Geometry & MOs

Info

ID:	157373
PubChem CID:	56423134
Reduced:	ClN3O3H18C20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	444.059583
ΔH_f, kcal/mol:	-34.18
Dipole, Da:	6.11
IP(EA), eV:	-8.86(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-oxopropyl]sulfanylacetate

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C(=O)NCC2=C3C(=CC=C2)OCCO3)Cl)C4=CC=CC=C4

DOS

IR

Vibrations