Geometry & MOs

Info

ID:	430321
PubChem CID:	135170385
Reduced:	SN3O3C22H27 (1)
Stoich.:	AB3C3D22E27 (1)
Weight, g/mol:	413.177313
ΔH_f, kcal/mol:	-81.74
Dipole, Da:	1.91
IP(EA), eV:	-9.01(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[5-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-3-acetylindazol-1-yl]acetate

Drug info:

PubChemData

Smile

CC(=O)C1=NN(C2=C1C=C(C=C2)C3=NC4CCCCC4S3)C(C(=O)O)C(C)(C)C

DOS

IR

Vibrations