Geometry & MOs

Info

ID:	426772
PubChem CID:	135153806
Reduced:	ClN2O4C16H17 (1)
Stoich.:	AB2C4D16E17 (1)
Weight, g/mol:	298.999861
ΔH_f, kcal/mol:	-128.3
Dipole, Da:	1.5
IP(EA), eV:	-8.98(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-(difluoromethylsulfanyl)phenyl]-4H-pyrrolo[3,4-d]thiadiazol-6-one

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1Cl)NCC2=CC(=CC(=C2)OC)OC)C(=O)O

DOS

IR

Vibrations