Geometry & MOs

Info

ID:	195888
PubChem CID:	78745783
Reduced:	SN4O4C15H18 (1)
Stoich.:	AB4C4D15E18 (1)
Weight, g/mol:	412.205873
ΔH_f, kcal/mol:	-55.01
Dipole, Da:	5.99
IP(EA), eV:	-8.84(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C(NC(=S)N1)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-])C(=O)OC

DOS

IR

Vibrations