Geometry & MOs

Info

ID:	165158
PubChem CID:	74507357
Reduced:	N4O4C13H15 (1)
Stoich.:	A4B4C13D15 (1)
Weight, g/mol:	403.192963
ΔH_f, kcal/mol:	12.68
Dipole, Da:	9.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.956889
Charge, e:	0

Chem-info

IUPAC name:

N-cyclopentyl-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

Drug info:

PubChemData

Smile

C[NH+]1CC(CC1C2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])O

DOS

IR

Vibrations