Geometry & MOs

Info

ID:

218580

PubChem CID:

85089642

Reduced:

SN3O6C23H35 (1)

Stoich.:

AB3C6D23E35 (1)

Weight, g/mol:

482.232482

ΔHf, kcal/mol:

-221.39

Dipole, Da:

13.24

IP(EA), eV:

 -7.97(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1C2C(C(=O)C2C(C)O)C(=C1SC3CC(NC3)C(=O)N4CC[N+](CC4)(C)CCO)C(=O)[O-]

DOS

IR

Vibrations