Geometry & MOs

Info

ID:

215244

PubChem CID:

85084420

Reduced:

SN5O7C33H50 (1)

Stoich.:

AB5C7D33E50 (1)

Weight, g/mol:

773.399978

ΔHf, kcal/mol:

-270.49

Dipole, Da:

8.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.933299

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[2-[[2-[[3-(5-hydroxy-2,4-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)N(C)C1=CC=C(C=C1)[N+]#N

DOS

IR

Vibrations