Geometry & MOs

Info

ID:	32597
PubChem CID:	7846945
Reduced:	SN2O3C24H30 (1)
Stoich.:	AB2C3D24E30 (1)
Weight, g/mol:	426.197714
ΔH_f, kcal/mol:	-127.51
Dipole, Da:	3.1
IP(EA), eV:	-9.31(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)CCC4=NC5=CC=CC=C5S4

DOS

IR

Vibrations