Geometry & MOs

Info

ID:	421802
PubChem CID:	135116642
Reduced:	ON4C15H18 (1)
Stoich.:	AB4C15D18 (1)
Weight, g/mol:	387.161663
ΔH_f, kcal/mol:	27.17
Dipole, Da:	4.32
IP(EA), eV:	-9.06(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-1-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=NN=C(C=C1)N[C@@H]2COC[C@H]2CC3=CC=NC=C3

DOS

IR

Vibrations