Geometry & MOs

Info

ID:	295107
PubChem CID:	117517553
Reduced:	BrClN3O3C11H11 (1)
Stoich.:	ABC3D3E11F11 (1)
Weight, g/mol:	348.025679
ΔH_f, kcal/mol:	-18.49
Dipole, Da:	3.09
IP(EA), eV:	-9.24(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)cyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1OC)C2=NOC(=N2)CN)Cl)Br

DOS

IR

Vibrations