Geometry & MOs

Info

ID:

426183

PubChem CID:

135142085

Reduced:

SO4N8C35H40 (1)

Stoich.:

AB4C8D35E40 (1)

Weight, g/mol:

640.258023

ΔHf, kcal/mol:

-17.06

Dipole, Da:

7.32

IP(EA), eV:

 -9.14(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-pyridazin-4-ylpropanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)C=CN=C2)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)NC6=CN=CN=C6)C

DOS

IR

Vibrations