Geometry & MOs

Info

ID:

147927

PubChem CID:

53787587

Reduced:

ClNOSH16C18 (1)

Stoich.:

ABCDE16F18 (1)

Weight, g/mol:

652.104619

ΔHf, kcal/mol:

33.06

Dipole, Da:

4.3

IP(EA), eV:

 -8.43(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Drug info:

PubChemData

Smile

CN(C)C(=S)C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)Cl

DOS

IR

Vibrations