Geometry & MOs

Info

ID:

191360

PubChem CID:

78137166

Reduced:

SN2O6C31H34 (1)

Stoich.:

AB2C6D31E34 (1)

Weight, g/mol:

1335.518122

ΔHf, kcal/mol:

-200.1

Dipole, Da:

9.75

IP(EA), eV:

 -8.58(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

sodium;5-acetamido-2-[3-[2-[[4-[[2-[3-[5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC2=CC=CC=C2C(=C1C(C(=O)O)OC(C)(C)CCCCS(=O)(=O)N)C3=C4C5=C(C=C3)OCCC5=CC=N4

DOS

IR

Vibrations