Geometry & MOs

Info

ID:	137643
PubChem CID:	52238755
Reduced:	ClN2O2H19C23 (1)
Stoich.:	AB2C2D19E23 (1)
Weight, g/mol:	403.94803
ΔH_f, kcal/mol:	-26.31
Dipole, Da:	7.32
IP(EA), eV:	-9.0(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-(1,3-benzothiazol-2-yl)-3-(4-iodophenyl)-3-oxopropanenitrile

Drug info:

PubChemData

Smile

C1[C@H](C2=CC=CC=C2NC1=O)C(=O)N[C@@H](C3=CC=CC=C3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations