Geometry & MOs

Info

ID:

424819

PubChem CID:

135124060

Reduced:

O3N5C32H35 (1)

Stoich.:

A3B5C32D35 (1)

Weight, g/mol:

720.251223

ΔHf, kcal/mol:

-8.62

Dipole, Da:

9.05

IP(EA), eV:

 -9.42(-0.7)

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-(2-methylsulfonylpyrimidin-5-yl)propanamide

Drug info:

PubChemData

Smile

CCC[C@@H]1CCCCN1C(=O)C2=CC=CC(=C2)C3=CC(=CC=C3)N4C=CC(=C4[C@@H]5C[C@H]5C6=CN(N=N6)C)C(=O)O

DOS

IR

Vibrations