Geometry & MOs

Info

ID:

220085

PubChem CID:

85165224

Reduced:

PN3O9C32H46 (1)

Stoich.:

AB3C9D32E46 (1)

Weight, g/mol:

647.17197

ΔHf, kcal/mol:

-472.19

Dipole, Da:

6.94

IP(EA), eV:

 -9.4(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[[3-(cyanomethylamino)-3-oxopropyl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)CC2=CC=CC=C2

DOS

IR

Vibrations