Geometry & MOs

Info

ID:

44897

PubChem CID:

10506407

Reduced:

ClS2N6O7C18H19 (1)

Stoich.:

AB2C6D7E18F19 (1)

Weight, g/mol:

531.185294

ΔHf, kcal/mol:

-177.7

Dipole, Da:

4.53

IP(EA), eV:

 -9.21(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-[[(3aS,4S,5S,6S)-4,5,6-trihydroxy-5-(hydroxymethyl)-2-oxo-3a,4,6,7-tetrahydro-3H-[1,2]oxazolo[2,3-a]pyridin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)SC[C@@H](C(=O)O)N

DOS

IR

Vibrations