Geometry & MOs

Info

ID:

219339

PubChem CID:

85098822

Reduced:

P3N10O18C22H32 (1)

Stoich.:

A3B10C18D22E32 (1)

Weight, g/mol:

817.279775

ΔHf, kcal/mol:

-774.17

Dipole, Da:

19.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758069

Charge, e:

 0

Chem-info

IUPAC name:

N,N'-dibenzylethane-1,2-diamine;3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

Drug info:

PubChemData

Smile

C[N+]1=CN(C2=NC(=NC(=O)C21)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6C5=NC(=NC6=O)N)O)O)OC)O

DOS

IR

Vibrations