Geometry & MOs

Info

ID:

424721

PubChem CID:

135123707

Reduced:

SO4N7C35H39 (1)

Stoich.:

AB4C7D35E39 (1)

Weight, g/mol:

655.294074

ΔHf, kcal/mol:

-31.79

Dipole, Da:

4.67

IP(EA), eV:

 -9.0(-1.17)

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-(4-methylpyridin-3-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@H](CC(=O)NC4=C(C=CN=C4)C)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations