Geometry & MOs

Info

ID:	128667
PubChem CID:	51053751
Reduced:	Cl2N2O5C18H18 (1)
Stoich.:	A2B2C5D18E18 (1)
Weight, g/mol:	359.071546
ΔH_f, kcal/mol:	-153.07
Dipole, Da:	6.71
IP(EA), eV:	-9.05(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

C1COCCN1CC2=CC(=O)C(=CO2)OCC(=O)NC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations