Geometry & MOs

Info

ID:

214877

PubChem CID:

85083784

Reduced:

BrN4O5C31H43 (1)

Stoich.:

AB4C5D31E43 (1)

Weight, g/mol:

631.292553

ΔHf, kcal/mol:

-134.32

Dipole, Da:

8.86

IP(EA), eV:

 -8.58(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-acetamido-2-[1-[2-[[4-amino-5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]ethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

Drug info:

PubChemData

Smile

CCC(=O)O.CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br

DOS

IR

Vibrations