Geometry & MOs

Info

ID:

424574

PubChem CID:

135123190

Reduced:

SN5O8C37H51 (1)

Stoich.:

AB5C8D37E51 (1)

Weight, g/mol:

658.304973

ΔHf, kcal/mol:

-287.76

Dipole, Da:

5.91

IP(EA), eV:

 -9.42(-0.72)

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-[(1-methylimidazol-2-yl)methyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)OC)OCC4=CN(N=N4)CC5CCN(CC5)C(=O)OC(C)(C)C)C

DOS

IR

Vibrations