Geometry & MOs

Info

ID:

179452

PubChem CID:

76485249

Reduced:

ClS3N4O7C28H36 (1)

Stoich.:

AB3C4D7E28F36 (1)

Weight, g/mol:

629.101698

ΔHf, kcal/mol:

-248.99

Dipole, Da:

9.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756267

Charge, e:

 0

Chem-info

IUPAC name:

4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3-dihydropyrrole-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1CC(C[N+]1(C(=O)C(C)CSCC2=CC=C(C=C2)OC)C(=O)O)SCCC3NC4=CC(=C(C=C4C(=O)N3)S(=O)(=O)N)Cl

DOS

IR

Vibrations