Geometry & MOs

Info

ID:

215112

PubChem CID:

85084169

Reduced:

BN2C51H53 (1)

Stoich.:

AB2C51D53 (1)

Weight, g/mol:

705.428593

ΔHf, kcal/mol:

248.0

Dipole, Da:

27.46

IP(EA), eV:

 -7.42(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[2-[[2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.CC1=CC2=C(C=C1)N(C(=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)C)C)C2(C)C)C

DOS

IR

Vibrations