Geometry & MOs

Info

ID:	425022
PubChem CID:	135124886
Reduced:	BrClNOC5H5 (1)
Stoich.:	ABCDE5F5 (1)
Weight, g/mol:	596.212713
ΔH_f, kcal/mol:	6.26
Dipole, Da:	1.58
IP(EA), eV:	-9.15(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

C1C(=CC(=CN1O)Br)Cl

DOS

IR

Vibrations