Geometry & MOs

Info

ID:

424861

PubChem CID:

135124228

Reduced:

SF3O3N6C38H41 (1)

Stoich.:

AB3C3D6E38F41 (1)

Weight, g/mol:

663.320289

ΔHf, kcal/mol:

-172.01

Dipole, Da:

6.11

IP(EA), eV:

 -9.0(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-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-oxo-2-(propan-2-ylamino)ethyl]propanamide

Drug info:

PubChemData

Smile

CC[C@H]1CC2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)N(C1)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)[C@@H](C)C(=O)NC6=CN=CC=C6)C

DOS

IR

Vibrations