Geometry & MOs

Info

ID:

225653

PubChem CID:

87225231

Reduced:

N7O7C30H35 (1)

Stoich.:

A7B7C30D35 (1)

Weight, g/mol:

617.223411

ΔHf, kcal/mol:

-224.09

Dipole, Da:

9.15

IP(EA), eV:

 -8.59(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-oxocyclohexa-1,5-dien-1-yl]-2-methylpropanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CC(C)(C1=C/C(=C\2/NC3=C(N2)C=C(C=C3)C(=N)N)/C(=O)C(=C1)C4=C(C=CC(=C4)CNC(=O)N)O)C(=O)NC(CO)(CO)CO

DOS

IR

Vibrations