Geometry & MOs

Info

ID:

424655

PubChem CID:

135123516

Reduced:

SN5O7C35H47 (1)

Stoich.:

AB5C7D35E47 (1)

Weight, g/mol:

682.29374

ΔHf, kcal/mol:

-243.88

Dipole, Da:

10.68

IP(EA), eV:

 -9.33(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-6-oxo-1H-pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCCC(=O)N1CCC(CC1)CN2C=C(N=N2)COC(C3=CC(=C(C=C3)C)CN4C[C@H](OC5=CC=CC=C5S4(=O)=O)C)C(C)(C)C(=O)O

DOS

IR

Vibrations