Geometry & MOs

Info

ID:

164238

PubChem CID:

74382512

Reduced:

SO16C53H98 (1)

Stoich.:

AB16C53D98 (1)

Weight, g/mol:

847.527973

ΔHf, kcal/mol:

-860.43

Dipole, Da:

6.54

IP(EA), eV:

 -10.38(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-amino-2-[[2-[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCC(C)CC(C)C=C(C)C(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O

DOS

IR

Vibrations