Geometry & MOs

Info

ID:

424858

PubChem CID:

135124220

Reduced:

SO5N8C34H38 (1)

Stoich.:

AB5C8D34E38 (1)

Weight, g/mol:

672.284238

ΔHf, kcal/mol:

-48.98

Dipole, Da:

9.56

IP(EA), eV:

 -9.16(-1.18)

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-methoxypyrimidin-5-yl)propanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)C(CC(=O)NC4=CN=C(N=C4)OC)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations