Geometry & MOs

Info

ID:

424693

PubChem CID:

135123638

Reduced:

SO6N7C39H49 (1)

Stoich.:

AB6C7D39E49 (1)

Weight, g/mol:

672.255246

ΔHf, kcal/mol:

-118.27

Dipole, Da:

3.41

IP(EA), eV:

 -8.59(-0.62)

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]-1,2-thiazole-5-carboxamide

Drug info:

PubChemData

Smile

CCC1CN(S(C2=CC=CC=C2O1)(O)O)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)NC6=CN=C(N=C6)OCCOC)C

DOS

IR

Vibrations