Geometry & MOs

Info

ID:	138433
PubChem CID:	52366532
Reduced:	ClN2O4C13H17 (1)
Stoich.:	AB2C4D13E17 (1)
Weight, g/mol:	386.145285
ΔH_f, kcal/mol:	-167.61
Dipole, Da:	2.83
IP(EA), eV:	-9.44(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=N1)C(=O)NCCC(=O)OC)Cl

DOS

IR

Vibrations