Geometry & MOs

Info

ID:	137527
PubChem CID:	52220412
Reduced:	SO2N3C18H23 (1)
Stoich.:	AB2C3D18E23 (1)
Weight, g/mol:	387.118753
ΔH_f, kcal/mol:	-57.03
Dipole, Da:	9.64
IP(EA), eV:	-9.39(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CCCC1=CC(=O)N=C(N1)S[C@@H](CC)C(=O)NCC2=CC=CC=C2

DOS

IR

Vibrations