Geometry & MOs

Info

ID:

424773

PubChem CID:

135123869

Reduced:

SO4N9C33H41 (1)

Stoich.:

AB4C9D33E41 (1)

Weight, g/mol:

671.300222

ΔHf, kcal/mol:

4.5

Dipole, Da:

7.86

IP(EA), eV:

 -8.24(-0.78)

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-(methylamino)pyrimidin-5-yl]propanamide

Drug info:

PubChemData

Smile

CCC1CN(S(C2=CC=CC=C2O1)(O)O)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=NNN=N6)C

DOS

IR

Vibrations