Geometry & MOs

Info

ID:

424770

PubChem CID:

135123863

Reduced:

ON7C37H45 (1)

Stoich.:

AB7C37D45 (1)

Weight, g/mol:

657.284572

ΔHf, kcal/mol:

68.11

Dipole, Da:

7.4

IP(EA), eV:

 -8.91(-0.77)

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]-2H-tetrazole-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(C2=C(C3=C(C=C2)N(N=N3)C)C)C(C)(C)C(=O)NC4=CN=CC=C4)CN5C=CN=C5CC6CCCCCC6

DOS

IR

Vibrations