Geometry & MOs

Info

ID:

424813

PubChem CID:

135124031

Reduced:

FSO3N6C33H39 (1)

Stoich.:

ABC3D6E33F39 (1)

Weight, g/mol:

597.240976

ΔHf, kcal/mol:

-59.97

Dipole, Da:

5.18

IP(EA), eV:

 -8.86(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

CC[C@H]1CC2=CC=CC=C2S(=O)(=O)N(C1)CC3=C(C=CC(=C3)/C(=C/C(=O)NCCNC)/C4=C(C5=C(C=C4)N(N=N5)CC)F)C

DOS

IR

Vibrations