Geometry & MOs

Info

ID:	424712
PubChem CID:	135123683
Reduced:	ON2C9H12 (1)
Stoich.:	AB2C9D12 (1)
Weight, g/mol:	599.233304
ΔH_f, kcal/mol:	-12.25
Dipole, Da:	1.41
IP(EA), eV:	-8.66(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[4-chloro-3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-cyclobutyltriazol-4-yl)-2,2-dimethylpentanamide

Drug info:

PubChemData

Smile

C1CC2=C(C1O)C=CC=C2NN

DOS

IR

Vibrations