Geometry & MOs

Info

ID:

424681

PubChem CID:

135123599

Reduced:

ON4C15H22 (1)

Stoich.:

AB4C15D22 (1)

Weight, g/mol:

647.234845

ΔHf, kcal/mol:

-13.04

Dipole, Da:

3.49

IP(EA), eV:

 -9.04(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(1,2-thiazol-4-yl)propanamide

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)CN2CCCC(C2)C3=NC=CN=C3

DOS

IR

Vibrations