Geometry & MOs

Info

ID:	60771
PubChem CID:	26701984
Reduced:	NO2C9H10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	397.109627
ΔH_f, kcal/mol:	-48.69
Dipole, Da:	5.69
IP(EA), eV:	-9.48(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C(=O)N(C)[C@H](C)C2=CC=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations