Geometry & MOs

Info

ID:

424880

PubChem CID:

135124300

Reduced:

SN4O5H28C29 (1)

Stoich.:

AB4C5D28E29 (1)

Weight, g/mol:

641.278424

ΔHf, kcal/mol:

-70.19

Dipole, Da:

6.3

IP(EA), eV:

 -8.75(-1.12)

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-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=C(N(N=N1)C2=CC=CC=C2)C3=CC4=C(C(=C3)O)N(C(=O)C45CCC5)CC6=CC=C(C=C6)OC

DOS

IR

Vibrations