Geometry & MOs

Info

ID:

424567

PubChem CID:

135123138

Reduced:

F3N5O6C30H38 (1)

Stoich.:

A3B5C6D30E38 (1)

Weight, g/mol:

632.27809

ΔHf, kcal/mol:

-342.63

Dipole, Da:

11.13

IP(EA), eV:

 -9.28(-1.87)

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-(oxolan-3-yl)propanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(CC2=C(O1)C=CC(=N2)C)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)O)OCC4=CN(N=N4)C)C.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations