Geometry & MOs

Info

ID:	32596
PubChem CID:	7846944
Reduced:	SN2O3C23H28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	426.197714
ΔH_f, kcal/mol:	-121.54
Dipole, Da:	3.97
IP(EA), eV:	-9.31(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)CNC(=O)COC(=O)CCC4=NC5=CC=CC=C5S4

DOS

IR

Vibrations