Geometry & MOs

Info

ID:	434918
PubChem CID:	135176003
Reduced:	ClSO3C13H19 (1)
Stoich.:	ABC3D13E19 (1)
Weight, g/mol:	727.21023
ΔH_f, kcal/mol:	-136.26
Dipole, Da:	9.23
IP(EA), eV:	-10.02(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[8-[3-(4-bromophenyl)-3,3-difluoro-2-[(4-hexoxyphenyl)sulfonylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

Drug info:

PubChemData

Smile

CCC(C)CCCOC1=CC=C(C=C1)S(=O)(=O)Cl

DOS

IR

Vibrations