Geometry & MOs

Info

ID:	294792
PubChem CID:	117495215
Reduced:	BrNOC15H20 (1)
Stoich.:	ABCD15E20 (1)
Weight, g/mol:	310.017891
ΔH_f, kcal/mol:	-32.45
Dipole, Da:	4.7
IP(EA), eV:	-8.72(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-chloro-4-(thietan-3-yloxy)phenyl]-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)(CN)C2=CC3=C(C(=C2)Br)OCC3

DOS

IR

Vibrations