Geometry & MOs

Info

ID:	140575
PubChem CID:	52721995
Reduced:	SF2O3H12C15 (1)
Stoich.:	AB2C3D12E15 (1)
Weight, g/mol:	411.101955
ΔH_f, kcal/mol:	-163.98
Dipole, Da:	4.57
IP(EA), eV:	-9.29(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-pyrazol-1-ylethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1COC(=O)/C=C/C2=CSC=C2)OC(F)F

DOS

IR

Vibrations