Geometry & MOs

Info

ID:	141364
PubChem CID:	52867688
Reduced:	N5O5C21H27 (1)
Stoich.:	A5B5C21D27 (1)
Weight, g/mol:	405.151098
ΔH_f, kcal/mol:	-137.51
Dipole, Da:	4.24
IP(EA), eV:	-8.48(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]ethyl]benzamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C(=O)NCCC(=O)N2CCN(CC2)C3=NC=CC=N3)OC)OC

DOS

IR

Vibrations