Geometry & MOs

Info

ID:

424878

PubChem CID:

135124297

Reduced:

O2N3H21C23 (1)

Stoich.:

A2B3C21D23 (1)

Weight, g/mol:

729.330853

ΔHf, kcal/mol:

43.72

Dipole, Da:

2.98

IP(EA), eV:

 -8.61(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]-2,2-dimethylpropanamide

Drug info:

PubChemData

Smile

C1CC2(C1)C3=C(C(=CC(=C3)C4=CC=NN4C5=CC=CC=C5)OC6CC6)NC2=O

DOS

IR

Vibrations