Geometry & MOs

Info

ID:

424946

PubChem CID:

135124534

Reduced:

N3O4C19H19 (1)

Stoich.:

A3B4C19D19 (1)

Weight, g/mol:

690.35634

ΔHf, kcal/mol:

-37.55

Dipole, Da:

4.69

IP(EA), eV:

 -9.65(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-acetamido-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]butanamide

Drug info:

PubChemData

Smile

CC1=NOC(=C1)[C@@H]2C[C@H]2C3=C(C=NN3C4=CC=CC(=C4)CO)C(=O)OC

DOS

IR

Vibrations