Geometry & MOs

Info

ID:	192253
PubChem CID:	78250433
Reduced:	NSO3C18H25 (1)
Stoich.:	ABC3D18E25 (1)
Weight, g/mol:	436.109293
ΔH_f, kcal/mol:	-118.82
Dipole, Da:	2.91
IP(EA), eV:	-8.57(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-7-[(4-nitrophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CCCOC1CC2C(CC1CC)C(=O)C(=CO2)C3=NC(=CS3)C

DOS

IR

Vibrations