Geometry & MOs

Info

ID:	142021
PubChem CID:	52969417
Reduced:	SN3O5C17H21 (1)
Stoich.:	AB3C5D17E21 (1)
Weight, g/mol:	390.080491
ΔH_f, kcal/mol:	-91.84
Dipole, Da:	10.74
IP(EA), eV:	-9.02(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(7-chloro-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide

Drug info:

PubChemData

Smile

CN1C2C(CCC(C2SC1=NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC)OC

DOS

IR

Vibrations